(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

C13H13N3O5 — CID 97169191

IUPAC(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C13H13N3O5/c17-12(18)8-2-1-5-15(7-8)13-14-10-6-9(16(19)20)3-4-11(10)21-13/h3-4,6,8H,1-2,5,7H2,(H,17,18)/t8-/m1/s1
InChIKeyVWCKLTBBDMMBLM-MRVPVSSYSA-N
MW291.26 g/mol
LogP2.04
Rot. Bonds3

About (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 97169191) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
PubChem CID97169191
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C13H13N3O5/c17-12(18)8-2-1-5-15(7-8)13-14-10-6-9(16(19)20)3-4-11(10)21-13/h3-4,6,8H,1-2,5,7H2,(H,17,18)/t8-/m1/s1
InChIKeyVWCKLTBBDMMBLM-MRVPVSSYSA-N
XLogP2.04
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
CID 114399352
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine
CID 79881220
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800806
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid (CID 97169191) is (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is VWCKLTBBDMMBLM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12(18)8-2-1-5-15(7-8)13-14-10-6-9(16(19)20)3-4-11(10)21-13/h3-4,6,8H,1-2,5,7H2,(H,17,18)/t8-/m1/s1.
What are the key properties of (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid?
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97169191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).