4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid

C13H17NO3 — CID 175965674

IUPAC4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
SMILESC[C@H](NC1COCC1C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)14-12-8-17-7-11(12)13(15)16/h2-6,9,11-12,14H,7-8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1
InChIKeyKXCZTDRWLBHOMN-GCVQQVDUSA-N
MW235.28 g/mol
LogP1.44
Rot. Bonds4

About 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid

4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid (PubChem CID 175965674) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
PubChem CID175965674
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
SMILESC[C@H](NC1COCC1C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)14-12-8-17-7-11(12)13(15)16/h2-6,9,11-12,14H,7-8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1
InChIKeyKXCZTDRWLBHOMN-GCVQQVDUSA-N
XLogP1.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
(2S,4S,5S)-2-methyl-5-[[(1R)-1-phenylethyl]amino]oxan-4-ol
CID 118041503
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]oxolan-3-ol
CID 81355689
2-[1-(4-methylphenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103246093
4-[1-(2-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238959
2-[1-(4-fluorophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103244298
trans-(1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10035860
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10171980
(3aS,4R,6aS)-4-hydroxy-N-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-carboxamide
CID 132566577

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid (CID 175965674) is 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid is C[C@H](NC1COCC1C(=O)O)c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid?
The InChIKey is KXCZTDRWLBHOMN-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)14-12-8-17-7-11(12)13(15)16/h2-6,9,11-12,14H,7-8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1.
What are the key properties of 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid?
4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 175965674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).