(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide

C19H19ClN2O4 — CID 166251013

IUPAC(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-12(23)15-8-7-13(9-16(15)20)21-19(25)22-10-17(24)18(11-22)26-14-5-3-2-4-6-14/h2-9,17-18,24H,10-11H2,1H3,(H,21,25)/t17-,18-/m1/s1
InChIKeyPMPPOZVUWFCDCX-QZTJIDSGSA-N
MW374.82 g/mol
LogP3.20
Rot. Bonds4

About (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide

(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide (PubChem CID 166251013) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
PubChem CID166251013
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-12(23)15-8-7-13(9-16(15)20)21-19(25)22-10-17(24)18(11-22)26-14-5-3-2-4-6-14/h2-9,17-18,24H,10-11H2,1H3,(H,21,25)/t17-,18-/m1/s1
InChIKeyPMPPOZVUWFCDCX-QZTJIDSGSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
CID 118786767
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
2-chloro-4-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398640
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
(3R)-N-(4-acetyl-3-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 146596384

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide (CID 166251013) is (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1Cl.
What is the InChIKey of (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide?
The InChIKey is PMPPOZVUWFCDCX-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-12(23)15-8-7-13(9-16(15)20)21-19(25)22-10-17(24)18(11-22)26-14-5-3-2-4-6-14/h2-9,17-18,24H,10-11H2,1H3,(H,21,25)/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide?
(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 166251013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).