(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide

C17H26ClN3O — CID 72873398

IUPAC(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H](N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C17H26ClN3O/c1-11(2)14-9-21(10-16(14)20(4)5)17(22)19-15-7-6-13(18)8-12(15)3/h6-8,11,14,16H,9-10H2,1-5H3,(H,19,22)/t14-,16+/m0/s1
InChIKeyOUKALXGYNWVDSM-GOEBONIOSA-N
MW323.87 g/mol
LogP3.70
Rot. Bonds3

About (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide

(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 72873398) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID72873398
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H](N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C17H26ClN3O/c1-11(2)14-9-21(10-16(14)20(4)5)17(22)19-15-7-6-13(18)8-12(15)3/h6-8,11,14,16H,9-10H2,1-5H3,(H,19,22)/t14-,16+/m0/s1
InChIKeyOUKALXGYNWVDSM-GOEBONIOSA-N
XLogP3.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 78087279
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
2-[1-[(5-chloro-2-methylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682712
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
N-(4-chloro-2-methylphenyl)-3,3,4-trimethylpiperidine-1-carboxamide
CID 154861542
N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70722894
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide (CID 72873398) is (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide is Cc1cc(Cl)ccc1NC(=O)N1C[C@@H](N(C)C)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is OUKALXGYNWVDSM-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-11(2)14-9-21(10-16(14)20(4)5)17(22)19-15-7-6-13(18)8-12(15)3/h6-8,11,14,16H,9-10H2,1-5H3,(H,19,22)/t14-,16+/m0/s1.
What are the key properties of (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide?
(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 323.87 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 72873398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).