4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid

C16H20N2O6 — CID 3236545

IUPAC4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22)
InChIKeySKAZUZUAPBSAJR-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.35
Rot. Bonds5

About 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 3236545) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID3236545
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22)
InChIKeySKAZUZUAPBSAJR-UHFFFAOYSA-N
XLogP0.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 3236545) is 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SKAZUZUAPBSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3236545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).