(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid

C12H17F2NO3 — CID 154868635

IUPAC(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C12H17F2NO3/c1-6(4-10(16)17)15-11(18)7-2-3-8-9(5-7)12(8,13)14/h6-9H,2-5H2,1H3,(H,15,18)(H,16,17)/t6-,7-,8+,9-/m1/s1
InChIKeyRNAQLZPJXSKVFL-LURQLKTLSA-N
MW261.27 g/mol
LogP1.65
Rot. Bonds4

About (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid

(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid (PubChem CID 154868635) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid
PubChem CID154868635
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C12H17F2NO3/c1-6(4-10(16)17)15-11(18)7-2-3-8-9(5-7)12(8,13)14/h6-9H,2-5H2,1H3,(H,15,18)(H,16,17)/t6-,7-,8+,9-/m1/s1
InChIKeyRNAQLZPJXSKVFL-LURQLKTLSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid (CID 154868635) is (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F.
What is the InChIKey of (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid?
The InChIKey is RNAQLZPJXSKVFL-LURQLKTLSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-6(4-10(16)17)15-11(18)7-2-3-8-9(5-7)12(8,13)14/h6-9H,2-5H2,1H3,(H,15,18)(H,16,17)/t6-,7-,8+,9-/m1/s1.
What are the key properties of (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid?
(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 154868635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).