(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

C15H17NO5 — CID 164665584

IUPAC(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-10(17)21-12-8-13(15(19)20)16(9-12)14(18)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNKGFKUVBXNCMDK-OLZOCXBDSA-N
MW291.30 g/mol
LogP0.85
Rot. Bonds4

About (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 164665584) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID164665584
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-10(17)21-12-8-13(15(19)20)16(9-12)14(18)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNKGFKUVBXNCMDK-OLZOCXBDSA-N
XLogP0.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (CID 164665584) is (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is CC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NKGFKUVBXNCMDK-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(17)21-12-8-13(15(19)20)16(9-12)14(18)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-acetyloxy-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164665584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).