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

C15H19F2NO3 — CID 154869361

IUPAC(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C15H19F2NO3/c16-15(17)10-6-5-8(7-11(10)15)13(19)18-12-4-2-1-3-9(12)14(20)21/h1-2,8-12H,3-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11-,12+/m1/s1
InChIKeySFESOJHYMGQMDP-ZIQFBCGOSA-N
MW299.32 g/mol
LogP2.20
Rot. Bonds3

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

(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 154869361) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID154869361
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C15H19F2NO3/c16-15(17)10-6-5-8(7-11(10)15)13(19)18-12-4-2-1-3-9(12)14(20)21/h1-2,8-12H,3-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11-,12+/m1/s1
InChIKeySFESOJHYMGQMDP-ZIQFBCGOSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid (CID 154869361) is (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid is O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F.
What is the InChIKey of (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SFESOJHYMGQMDP-ZIQFBCGOSA-N. The full InChI is InChI=1S/C15H19F2NO3/c16-15(17)10-6-5-8(7-11(10)15)13(19)18-12-4-2-1-3-9(12)14(20)21/h1-2,8-12H,3-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 154869361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).