(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C17H23FN2O2 — CID 93151511

IUPAC(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCC(C)C)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O2/c1-11(2)8-19-17(22)16-10-20(12(3)21)9-15(16)13-4-6-14(18)7-5-13/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyIGKICTXGEOINQR-JKSUJKDBSA-N
MW306.38 g/mol
LogP2.16
Rot. Bonds4

About (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93151511) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93151511
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCC(C)C)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O2/c1-11(2)8-19-17(22)16-10-20(12(3)21)9-15(16)13-4-6-14(18)7-5-13/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyIGKICTXGEOINQR-JKSUJKDBSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-(4-fluorophenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93151516
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148640
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
CID 97479156
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 92620460
1-(cyclopropanecarbonyl)-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680202
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93151535
(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148646
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93151511) is (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(=O)N1C[C@@H](C(=O)NCC(C)C)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is IGKICTXGEOINQR-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-11(2)8-19-17(22)16-10-20(12(3)21)9-15(16)13-4-6-14(18)7-5-13/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 306.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).