(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide

C15H18BrNO2 — CID 166373678

IUPAC(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@@H]2COCC[C@@H]21)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-9(10-3-2-4-11(16)7-10)17-15(18)14-12-5-6-19-8-13(12)14/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14+/m0/s1
InChIKeyOBYOCQHELASPOE-OLRMPSLUSA-N
MW324.22 g/mol
LogP2.91
Rot. Bonds3

About (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide

(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 166373678) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide
PubChem CID166373678
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@@H]2COCC[C@@H]21)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-9(10-3-2-4-11(16)7-10)17-15(18)14-12-5-6-19-8-13(12)14/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14+/m0/s1
InChIKeyOBYOCQHELASPOE-OLRMPSLUSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Related Compounds

4-amino-N-[(1S)-1-(3-bromophenyl)ethyl]cyclohexane-1-carboxamide
CID 81376555
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
3-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376252
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376546
N-[1-(4-bromophenyl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79673733
(2S)-N-[1-(3-bromophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119285496
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]piperidine-2-carboxamide
CID 104914374
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
N-[(1R)-1-(3-bromophenyl)ethyl]azepane-2-carboxamide
CID 81375889
N-[1-(3-bromophenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119285498

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide (CID 166373678) is (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide is C[C@H](NC(=O)[C@H]1[C@@H]2COCC[C@@H]21)c1cccc(Br)c1.
What is the InChIKey of (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OBYOCQHELASPOE-OLRMPSLUSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9(10-3-2-4-11(16)7-10)17-15(18)14-12-5-6-19-8-13(12)14/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14+/m0/s1.
What are the key properties of (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide?
(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 166373678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).