(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid

C14H16ClNO4 — CID 168687132

IUPAC(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
SMILESO=C(O)[C@H](COCc1ccccc1)N1CC(Cl)CC1=O
InChIInChI=1S/C14H16ClNO4/c15-11-6-13(17)16(7-11)12(14(18)19)9-20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19)/t11?,12-/m0/s1
InChIKeyZEBBOTHFONUOFA-KIYNQFGBSA-N
MW297.74 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid

(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid (PubChem CID 168687132) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
PubChem CID168687132
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
SMILESO=C(O)[C@H](COCc1ccccc1)N1CC(Cl)CC1=O
InChIInChI=1S/C14H16ClNO4/c15-11-6-13(17)16(7-11)12(14(18)19)9-20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19)/t11?,12-/m0/s1
InChIKeyZEBBOTHFONUOFA-KIYNQFGBSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
CID 66726130
(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
CID 158256817
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
2-phenylmethoxyethane-1,1-diol
CID 59866645
1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690375
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid (CID 168687132) is (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid is O=C(O)[C@H](COCc1ccccc1)N1CC(Cl)CC1=O.
What is the InChIKey of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid?
The InChIKey is ZEBBOTHFONUOFA-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-11-6-13(17)16(7-11)12(14(18)19)9-20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid?
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid has a molecular weight of 297.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 168687132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).