(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

C13H14N2O3 — CID 51373554

IUPAC(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C13H14N2O3/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/t9-/m0/s1
InChIKeyMYGBXELIXXVZAA-VIFPVBQESA-N
MW246.27 g/mol
LogP2.13
Rot. Bonds2

About (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 51373554) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
PubChem CID51373554
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C13H14N2O3/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/t9-/m0/s1
InChIKeyMYGBXELIXXVZAA-VIFPVBQESA-N
XLogP2.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(1,3-benzoxazol-2-yl)piperidine-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

1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
1-(1,3-benzoxazol-2-yl)-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 3654131
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
1-[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 127957586
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid (CID 51373554) is (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2nc3ccccc3o2)C1.
What is the InChIKey of (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is MYGBXELIXXVZAA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 51373554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).