(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

C13H14N2O3 — CID 95985402

IUPAC(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C13H14N2O3/c1-8-4-2-3-5-10(8)14-13(17)15-7-9-6-11(15)12(16)18-9/h2-5,9,11H,6-7H2,1H3,(H,14,17)/t9-,11-/m1/s1
InChIKeyFBKKNIBHERPSCM-MWLCHTKSSA-N
MW246.27 g/mol
LogP1.53
Rot. Bonds1

About (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 95985402) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID95985402
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C13H14N2O3/c1-8-4-2-3-5-10(8)14-13(17)15-7-9-6-11(15)12(16)18-9/h2-5,9,11H,6-7H2,1H3,(H,14,17)/t9-,11-/m1/s1
InChIKeyFBKKNIBHERPSCM-MWLCHTKSSA-N
XLogP1.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide with MolForge

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Related Compounds

(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296
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CID 6460442
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051482
2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015935
N-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 169493392
(4R)-3-[(2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196484
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
2-[1-[(2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616406
3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
CID 95985359

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 95985402) is (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is Cc1ccccc1NC(=O)N1C[C@H]2C[C@@H]1C(=O)O2.
What is the InChIKey of (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is FBKKNIBHERPSCM-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-4-2-3-5-10(8)14-13(17)15-7-9-6-11(15)12(16)18-9/h2-5,9,11H,6-7H2,1H3,(H,14,17)/t9-,11-/m1/s1.
What are the key properties of (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 95985402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).