(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C18H25ClN2O3 — CID 72885040

IUPAC(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(CCC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(2)15-10-21(11-16(15)18(23)24)8-7-17(22)20-9-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyXURSNEQBWNKXAJ-JKSUJKDBSA-N
MW352.86 g/mol
LogP2.63
Rot. Bonds7

About (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72885040) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72885040
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(CCC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(2)15-10-21(11-16(15)18(23)24)8-7-17(22)20-9-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyXURSNEQBWNKXAJ-JKSUJKDBSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 109018277
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
4-[[3-(5-chloro-2-oxo-1-pyridinyl)propanoylamino]methyl]benzoic acid
CID 82031259
(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72870323
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 2654996
3-[acetyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]propanamide
CID 113115145
(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120861
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 109014498

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72885040) is (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(CCC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is XURSNEQBWNKXAJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12(2)15-10-21(11-16(15)18(23)24)8-7-17(22)20-9-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 352.86 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72885040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).