(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid

C15H25NO3 — CID 164643208

IUPAC(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
SMILESCC(C)C[C@@](C)(CC(=O)O)C(=O)N1CC2CC1(C)C2
InChIInChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18)/t11?,14-,15?/m0/s1
InChIKeyTUJRWCFZQYVVNP-WPBUFGDCSA-N
MW267.37 g/mol
LogP2.52
Rot. Bonds5

About (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid

(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid (PubChem CID 164643208) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
PubChem CID164643208
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
SMILESCC(C)C[C@@](C)(CC(=O)O)C(=O)N1CC2CC1(C)C2
InChIInChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18)/t11?,14-,15?/m0/s1
InChIKeyTUJRWCFZQYVVNP-WPBUFGDCSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The IUPAC name of (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid (CID 164643208) is (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid.
What is the SMILES notation for (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The canonical SMILES for (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid is CC(C)C[C@@](C)(CC(=O)O)C(=O)N1CC2CC1(C)C2.
What is the InChIKey of (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The InChIKey is TUJRWCFZQYVVNP-WPBUFGDCSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18)/t11?,14-,15?/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
(3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid is sourced from PubChem (CID 164643208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).