(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide

C16H21N3O3S — CID 124609444

IUPAC(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC[S@](=O)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)NC2CC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-23(22)13-8-6-12(7-9-13)18-16(21)19-10-2-3-14(19)15(20)17-11-4-5-11/h6-9,11,14H,2-5,10H2,1H3,(H,17,20)(H,18,21)/t14-,23+/m1/s1
InChIKeyMNCYBECLPPEJCQ-FATZIPQQSA-N
MW335.43 g/mol
LogP1.70
Rot. Bonds4

About (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide

(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 124609444) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID124609444
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC[S@](=O)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)NC2CC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-23(22)13-8-6-12(7-9-13)18-16(21)19-10-2-3-14(19)15(20)17-11-4-5-11/h6-9,11,14H,2-5,10H2,1H3,(H,17,20)(H,18,21)/t14-,23+/m1/s1
InChIKeyMNCYBECLPPEJCQ-FATZIPQQSA-N
XLogP1.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-N-cyclopentyl-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1468810
2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015935
(2R)-2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051482
(2R)-2-N-cyclopentyl-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443076
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2S)-2-N-cyclopentyl-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1433458
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
(2R)-2-N-(2-methylbutan-2-yl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468668
(2R)-N-cyclopropyl-1-[4-[(2-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729944
(2S)-1-N-cyclohexyl-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 1445867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide (CID 124609444) is (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide is C[S@](=O)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)NC2CC2)cc1.
What is the InChIKey of (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is MNCYBECLPPEJCQ-FATZIPQQSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23(22)13-8-6-12(7-9-13)18-16(21)19-10-2-3-14(19)15(20)17-11-4-5-11/h6-9,11,14H,2-5,10H2,1H3,(H,17,20)(H,18,21)/t14-,23+/m1/s1.
What are the key properties of (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide?
(2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-cyclopropyl-1-N-[4-[(S)-methylsulfinyl]phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 124609444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).