(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C16H17ClF3NO3 — CID 68913599

IUPAC(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOCC12CN(C(=O)O)CC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17ClF3NO3/c1-24-9-14-7-15(14,4-5-21(8-14)13(22)23)10-2-3-12(17)11(6-10)16(18,19)20/h2-3,6H,4-5,7-9H2,1H3,(H,22,23)/t14?,15-/m1/s1
InChIKeyATWJOOGDERORID-YSSOQSIOSA-N
MW363.76 g/mol
LogP4.02
Rot. Bonds3

About (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 68913599) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID68913599
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOCC12CN(C(=O)O)CC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17ClF3NO3/c1-24-9-14-7-15(14,4-5-21(8-14)13(22)23)10-2-3-12(17)11(6-10)16(18,19)20/h2-3,6H,4-5,7-9H2,1H3,(H,22,23)/t14?,15-/m1/s1
InChIKeyATWJOOGDERORID-YSSOQSIOSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 68913599) is (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is COCC12CN(C(=O)O)CC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is ATWJOOGDERORID-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c1-24-9-14-7-15(14,4-5-21(8-14)13(22)23)10-2-3-12(17)11(6-10)16(18,19)20/h2-3,6H,4-5,7-9H2,1H3,(H,22,23)/t14?,15-/m1/s1.
What are the key properties of (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 363.76 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 68913599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).