tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate

C19H25FN4O4S — CID 140653745

IUPACtert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)22-16-10-24(29(26,27)17-11-23(4)12-21-17)9-15(16)13-5-7-14(20)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIXXYDGCVJFVRPB-CVEARBPZSA-N
MW424.50 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 140653745) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID140653745
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Nametert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)22-16-10-24(29(26,27)17-11-23(4)12-21-17)9-15(16)13-5-7-14(20)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIXXYDGCVJFVRPB-CVEARBPZSA-N
XLogP2.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
CID 90404394
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653777
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
CID 90406567
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
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)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate (CID 140653745) is tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is IXXYDGCVJFVRPB-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)22-16-10-24(29(26,27)17-11-23(4)12-21-17)9-15(16)13-5-7-14(20)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140653745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).