(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde

C56H81ClF4N14O15 — CID 159775609

IUPAC(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1=O.CN(C)C(=O)Cl.CN(C)C(=O)N1CC[C@H](N)C1=O.CN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1=O.O=CC(F)(F)F
InChIInChI=1S/C23H24FN5O4.C12H21N3O4.C9H16N2O3.C7H13N3O2.C3H6ClNO.C2HF3O/c1-11-18(10-15-14-9-13(24)5-6-16(14)26-20(15)30)25-12(2)19(11)21(31)27-17-7-8-29(22(17)32)23(33)28(3)4;1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;1-9(2)7(12)10-4-3-5(8)6(10)11;1-5(2)3(4)6;3-2(4,5)1-6/h5-6,9-10,17,25H,7-8H2,1-4H3,(H,26,30)(H,27,31);8H,6-7H2,1-5H3,(H,13,17);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);5H,3-4,8H2,1-2H3;1-2H3;1H/b15-10-;;;;;/t17-;8-;6-;5-;;/m0000../s1
InChIKeyNGRUOYOKVMISCI-XVBHCARRSA-N
MW1301.79 g/mol
LogP4.35
Rot. Bonds5

About (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde

(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159775609) has the molecular formula C56H81ClF4N14O15 and a molecular weight of 1301.79 g/mol. Its IUPAC name is (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID159775609
Molecular FormulaC56H81ClF4N14O15
Molecular Weight1301.79 g/mol
Exact Mass1300.56
IUPAC Name(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1=O.CN(C)C(=O)Cl.CN(C)C(=O)N1CC[C@H](N)C1=O.CN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1=O.O=CC(F)(F)F
InChIInChI=1S/C23H24FN5O4.C12H21N3O4.C9H16N2O3.C7H13N3O2.C3H6ClNO.C2HF3O/c1-11-18(10-15-14-9-13(24)5-6-16(14)26-20(15)30)25-12(2)19(11)21(31)27-17-7-8-29(22(17)32)23(33)28(3)4;1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;1-9(2)7(12)10-4-3-5(8)6(10)11;1-5(2)3(4)6;3-2(4,5)1-6/h5-6,9-10,17,25H,7-8H2,1-4H3,(H,26,30)(H,27,31);8H,6-7H2,1-5H3,(H,13,17);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);5H,3-4,8H2,1-2H3;1-2H3;1H/b15-10-;;;;;/t17-;8-;6-;5-;;/m0000../s1
InChIKeyNGRUOYOKVMISCI-XVBHCARRSA-N
XLogP4.35
TPSA365.01 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.79
LogP ≤ 54.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 159775609) is (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N[C@H]1CCNC1=O.CN(C)C(=O)Cl.CN(C)C(=O)N1CC[C@H](N)C1=O.CN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1=O.O=CC(F)(F)F.
What is the InChIKey of (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is NGRUOYOKVMISCI-XVBHCARRSA-N. The full InChI is InChI=1S/C23H24FN5O4.C12H21N3O4.C9H16N2O3.C7H13N3O2.C3H6ClNO.C2HF3O/c1-11-18(10-15-14-9-13(24)5-6-16(14)26-20(15)30)25-12(2)19(11)21(31)27-17-7-8-29(22(17)32)23(33)28(3)4;1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;1-9(2)7(12)10-4-3-5(8)6(10)11;1-5(2)3(4)6;3-2(4,5)1-6/h5-6,9-10,17,25H,7-8H2,1-4H3,(H,26,30)(H,27,31);8H,6-7H2,1-5H3,(H,13,17);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);5H,3-4,8H2,1-2H3;1-2H3;1H/b15-10-;;;;;/t17-;8-;6-;5-;;/m0000../s1.
What are the key properties of (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
(3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1301.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N,N-dimethyl-2-oxopyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;N,N-dimethylcarbamoyl chloride;N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159775609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).