1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde

C56H93BrF4N10O11 — CID 158854900

IUPAC1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1.COCCBr.COCCN1CC[C@H](N)C1.COCCN1CC[C@H](NC(=O)OC(C)(C)C)C1.COCCN1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1.O=CC(F)(F)F
InChIInChI=1S/C23H27FN4O3.C12H24N2O3.C9H18N2O2.C7H16N2O.C3H7BrO.C2HF3O/c1-13-20(11-18-17-10-15(24)4-5-19(17)27-22(18)29)25-14(2)21(13)23(30)26-16-6-7-28(12-16)8-9-31-3;1-12(2,3)17-11(15)13-10-5-6-14(9-10)7-8-16-4;1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-10-5-4-9-3-2-7(8)6-9;1-5-3-2-4;3-2(4,5)1-6/h4-5,10-11,16,25H,6-9,12H2,1-3H3,(H,26,30)(H,27,29);10H,5-9H2,1-4H3,(H,13,15);7,10H,4-6H2,1-3H3,(H,11,12);7H,2-6,8H2,1H3;2-3H2,1H3;1H/b18-11-;;;;;/t16-;10-;2*7-;;/m0000../s1
InChIKeyIZXQWKQFMIDVPD-YSXXPOJOSA-N
MW1238.31 g/mol
LogP6.26
Rot. Bonds16

About 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde

1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158854900) has the molecular formula C56H93BrF4N10O11 and a molecular weight of 1238.31 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde
PubChem CID158854900
Molecular FormulaC56H93BrF4N10O11
Molecular Weight1238.31 g/mol
Exact Mass1236.61
IUPAC Name1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1.COCCBr.COCCN1CC[C@H](N)C1.COCCN1CC[C@H](NC(=O)OC(C)(C)C)C1.COCCN1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1.O=CC(F)(F)F
InChIInChI=1S/C23H27FN4O3.C12H24N2O3.C9H18N2O2.C7H16N2O.C3H7BrO.C2HF3O/c1-13-20(11-18-17-10-15(24)4-5-19(17)27-22(18)29)25-14(2)21(13)23(30)26-16-6-7-28(12-16)8-9-31-3;1-12(2,3)17-11(15)13-10-5-6-14(9-10)7-8-16-4;1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-10-5-4-9-3-2-7(8)6-9;1-5-3-2-4;3-2(4,5)1-6/h4-5,10-11,16,25H,6-9,12H2,1-3H3,(H,26,30)(H,27,29);10H,5-9H2,1-4H3,(H,13,15);7,10H,4-6H2,1-3H3,(H,11,12);7H,2-6,8H2,1H3;2-3H2,1H3;1H/b18-11-;;;;;/t16-;10-;2*7-;;/m0000../s1
InChIKeyIZXQWKQFMIDVPD-YSXXPOJOSA-N
XLogP6.26
TPSA252.41 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.31
LogP ≤ 56.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde (CID 158854900) is 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N[C@H]1CCNC1.COCCBr.COCCN1CC[C@H](N)C1.COCCN1CC[C@H](NC(=O)OC(C)(C)C)C1.COCCN1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1.O=CC(F)(F)F.
What is the InChIKey of 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is IZXQWKQFMIDVPD-YSXXPOJOSA-N. The full InChI is InChI=1S/C23H27FN4O3.C12H24N2O3.C9H18N2O2.C7H16N2O.C3H7BrO.C2HF3O/c1-13-20(11-18-17-10-15(24)4-5-19(17)27-22(18)29)25-14(2)21(13)23(30)26-16-6-7-28(12-16)8-9-31-3;1-12(2,3)17-11(15)13-10-5-6-14(9-10)7-8-16-4;1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-10-5-4-9-3-2-7(8)6-9;1-5-3-2-4;3-2(4,5)1-6/h4-5,10-11,16,25H,6-9,12H2,1-3H3,(H,26,30)(H,27,29);10H,5-9H2,1-4H3,(H,13,15);7,10H,4-6H2,1-3H3,(H,11,12);7H,2-6,8H2,1H3;2-3H2,1H3;1H/b18-11-;;;;;/t16-;10-;2*7-;;/m0000../s1.
What are the key properties of 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde?
1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1238.31 g/mol, XLogP of 6.26, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3S)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158854900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).