(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C16H19F2NO2 — CID 66674772

IUPAC(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@]12CC[C@H](C1)[C@H](NCc1ccc(F)c(F)c1)[C@@H]2C(=O)O
InChIInChI=1S/C16H19F2NO2/c1-16-5-4-10(7-16)14(13(16)15(20)21)19-8-9-2-3-11(17)12(18)6-9/h2-3,6,10,13-14,19H,4-5,7-8H2,1H3,(H,20,21)/t10-,13-,14+,16+/m1/s1
InChIKeyIRJOJUYRRZYPAQ-ADDUCUOXSA-N
MW295.33 g/mol
LogP2.94
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66674772) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66674772
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@]12CC[C@H](C1)[C@H](NCc1ccc(F)c(F)c1)[C@@H]2C(=O)O
InChIInChI=1S/C16H19F2NO2/c1-16-5-4-10(7-16)14(13(16)15(20)21)19-8-9-2-3-11(17)12(18)6-9/h2-3,6,10,13-14,19H,4-5,7-8H2,1H3,(H,20,21)/t10-,13-,14+,16+/m1/s1
InChIKeyIRJOJUYRRZYPAQ-ADDUCUOXSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 66674772) is (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid is C[C@]12CC[C@H](C1)[C@H](NCc1ccc(F)c(F)c1)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IRJOJUYRRZYPAQ-ADDUCUOXSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-16-5-4-10(7-16)14(13(16)15(20)21)19-8-9-2-3-11(17)12(18)6-9/h2-3,6,10,13-14,19H,4-5,7-8H2,1H3,(H,20,21)/t10-,13-,14+,16+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).