ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid

C17H22N4O4S — CID 138541430

IUPACethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H22N4O4S/c1-3-21(17(22)23)15-10-20(9-14(15)13-7-5-4-6-8-13)26(24,25)16-11-19(2)12-18-16/h4-8,11-12,14-15H,3,9-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHASHRSOGHSVSEJ-CABCVRRESA-N
MW378.45 g/mol
LogP1.58
Rot. Bonds5

About ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid

ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid (PubChem CID 138541430) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid
PubChem CID138541430
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H22N4O4S/c1-3-21(17(22)23)15-10-20(9-14(15)13-7-5-4-6-8-13)26(24,25)16-11-19(2)12-18-16/h4-8,11-12,14-15H,3,9-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHASHRSOGHSVSEJ-CABCVRRESA-N
XLogP1.58
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N,N-dimethyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenyl)pyrrolidin-3-amine
CID 70771130
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
1-methyl-4-[(3R,4R)-3-phenoxy-4-phenylpyrrolidin-1-yl]sulfonylimidazole
CID 125481047
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406260
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407080
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730
2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405959
2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404525
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653721
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid (CID 138541430) is ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid is CCN(C(=O)O)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid?
The InChIKey is HASHRSOGHSVSEJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-21(17(22)23)15-10-20(9-14(15)13-7-5-4-6-8-13)26(24,25)16-11-19(2)12-18-16/h4-8,11-12,14-15H,3,9-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid?
ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid has a molecular weight of 378.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 138541430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).