(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid

C18H17NO4 — CID 156599525

IUPAC(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESO=C(O[C@@H]1CN[C@H](C(=O)O)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyGCIZCIZLSHSWDS-HOTGVXAUSA-N
MW311.34 g/mol
LogP2.33
Rot. Bonds4

About (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 156599525) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
PubChem CID156599525
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESO=C(O[C@@H]1CN[C@H](C(=O)O)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyGCIZCIZLSHSWDS-HOTGVXAUSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid (CID 156599525) is (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid is O=C(O[C@@H]1CN[C@H](C(=O)O)C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is GCIZCIZLSHSWDS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156599525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).