4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid

C13H17NO4 — CID 14161425

IUPAC4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid
SMILESCC1OC(OCc2ccccc2)C(N)C1C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-10(12(15)16)11(14)13(18-8)17-7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7,14H2,1H3,(H,15,16)
InChIKeyXSCRWIULJPWURE-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.98
Rot. Bonds4

About 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid

4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid (PubChem CID 14161425) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid
PubChem CID14161425
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid
SMILESCC1OC(OCc2ccccc2)C(N)C1C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-10(12(15)16)11(14)13(18-8)17-7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7,14H2,1H3,(H,15,16)
InChIKeyXSCRWIULJPWURE-UHFFFAOYSA-N
XLogP0.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-methyl-5-phenylmethoxyoxolane-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

[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
(2R,3R,4S,5R)-5-methoxy-2-methyl-4,6-bis(phenylmethoxy)oxan-3-amine
CID 71313766
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate
CID 126481105
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
2,4,5-trimethyl-N-phenylmethoxyoxolane-3-carboxamide
CID 65155453

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid?
The IUPAC name of 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid (CID 14161425) is 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid.
What is the SMILES notation for 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid?
The canonical SMILES for 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid is CC1OC(OCc2ccccc2)C(N)C1C(=O)O.
What is the InChIKey of 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid?
The InChIKey is XSCRWIULJPWURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-10(12(15)16)11(14)13(18-8)17-7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid?
4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid is sourced from PubChem (CID 14161425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).