(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

C13H15NO3 — CID 698601

IUPAC(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/t11-/m0/s1
InChIKeyUBQCWSGRNIOFFC-NSHDSACASA-N
MW233.27 g/mol
LogP1.30
Rot. Bonds3

About (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 698601) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID698601
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/t11-/m0/s1
InChIKeyUBQCWSGRNIOFFC-NSHDSACASA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (CID 698601) is (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UBQCWSGRNIOFFC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 698601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).