3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

C15H19ClN2O4 — CID 122018964

IUPAC3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O4/c16-12-3-1-10(2-4-12)13-8-18(7-11(13)9-19)15(22)17-6-5-14(20)21/h1-4,11,13,19H,5-9H2,(H,17,22)(H,20,21)/t11-,13-/m0/s1
InChIKeyDQQPATAYHGQXGT-AAEUAGOBSA-N
MW326.78 g/mol
LogP1.53
Rot. Bonds5

About 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018964) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID122018964
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O4/c16-12-3-1-10(2-4-12)13-8-18(7-11(13)9-19)15(22)17-6-5-14(20)21/h1-4,11,13,19H,5-9H2,(H,17,22)(H,20,21)/t11-,13-/m0/s1
InChIKeyDQQPATAYHGQXGT-AAEUAGOBSA-N
XLogP1.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 154871382
3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
CID 122018821
[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185326
N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
CID 118717750
3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 122017912
(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
CID 138019031
2-[1-[2-(4-chlorophenyl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682965
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
3-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)azetidine-1-carboxamide
CID 20744171
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (CID 122018964) is 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is DQQPATAYHGQXGT-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c16-12-3-1-10(2-4-12)13-8-18(7-11(13)9-19)15(22)17-6-5-14(20)21/h1-4,11,13,19H,5-9H2,(H,17,22)(H,20,21)/t11-,13-/m0/s1.
What are the key properties of 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 326.78 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).