tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C22H32N4O5S — CID 69104816

IUPACtert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27)/t18-/m1/s1
InChIKeyCWNVFLWNZSWWFU-GOSISDBHSA-N
MW464.59 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69104816) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69104816
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Nametert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27)/t18-/m1/s1
InChIKeyCWNVFLWNZSWWFU-GOSISDBHSA-N
XLogP2.83
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15979268
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15980601
tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59540066
tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59540225
tert-butyl 2-[[4-[(E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68091399
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68100633
tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104445
tert-butyl (2R)-2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104447
(R)-N-(4-(N,N-dimethyl-N'-(methylsulfonyl)carbamimidoyl)phenyl)pyrrolidine-2-carboxamide HCl salt
CID 69104510
(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 69104511
3-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69104580
N-[[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-pyrrolidin-1-ylmethylidene]methanesulfonamide
CID 69104584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69104816) is tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CWNVFLWNZSWWFU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27)/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69104816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).