methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate

C15H13ClF3NO3 — CID 162584494

IUPACmethyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12C[C@@]1(c1ccc(Cl)c(C(F)(F)F)c1)CCNC2=O
InChIInChI=1S/C15H13ClF3NO3/c1-23-12(22)14-7-13(14,4-5-20-11(14)21)8-2-3-10(16)9(6-8)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,21)/t13-,14?/m1/s1
InChIKeySSZUGAKMABITMZ-KWCCSABGSA-N
MW347.72 g/mol
LogP2.68
Rot. Bonds2

About methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate

methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 162584494) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID162584494
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Namemethyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12C[C@@]1(c1ccc(Cl)c(C(F)(F)F)c1)CCNC2=O
InChIInChI=1S/C15H13ClF3NO3/c1-23-12(22)14-7-13(14,4-5-20-11(14)21)8-2-3-10(16)9(6-8)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,21)/t13-,14?/m1/s1
InChIKeySSZUGAKMABITMZ-KWCCSABGSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate with MolForge

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Related Compounds

(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
CID 143641578
[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
CID 46853956
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 170897906
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate
CID 86653599
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23072101
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylcyclopropyl)urea
CID 113215154
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70411188
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 162584494) is methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)C12C[C@@]1(c1ccc(Cl)c(C(F)(F)F)c1)CCNC2=O.
What is the InChIKey of methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is SSZUGAKMABITMZ-KWCCSABGSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c1-23-12(22)14-7-13(14,4-5-20-11(14)21)8-2-3-10(16)9(6-8)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,21)/t13-,14?/m1/s1.
What are the key properties of methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 347.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 162584494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).