3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid

C15H19NO4 — CID 124591584

IUPAC3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H]1CC[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C15H19NO4/c1-10-5-6-13(20-10)14(17)16-8-7-11-3-2-4-12(9-11)15(18)19/h2-4,9-10,13H,5-8H2,1H3,(H,16,17)(H,18,19)/t10-,13-/m0/s1
InChIKeyJYPRNMDHJKOIKZ-GWCFXTLKSA-N
MW277.32 g/mol
LogP1.61
Rot. Bonds5

About 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid

3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 124591584) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID124591584
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H]1CC[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C15H19NO4/c1-10-5-6-13(20-10)14(17)16-8-7-11-3-2-4-12(9-11)15(18)19/h2-4,9-10,13H,5-8H2,1H3,(H,16,17)(H,18,19)/t10-,13-/m0/s1
InChIKeyJYPRNMDHJKOIKZ-GWCFXTLKSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic 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

3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
N-[2-(4-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
CID 81325244
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
CID 129466556
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
(3-ethylphenyl)-(5-methyloxolan-2-yl)methanone
CID 115788879
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
(2R,5S)-5-[2-(3-methoxyphenyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 107846631

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid (CID 124591584) is 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid is C[C@H]1CC[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)O1.
What is the InChIKey of 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JYPRNMDHJKOIKZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-6-13(20-10)14(17)16-8-7-11-3-2-4-12(9-11)15(18)19/h2-4,9-10,13H,5-8H2,1H3,(H,16,17)(H,18,19)/t10-,13-/m0/s1.
What are the key properties of 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 124591584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).