(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C12H18FNO4 — CID 154878693

IUPAC(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@@]1(F)C2
InChIInChI=1S/C12H18FNO4/c1-11(2,3)18-10(17)14-8(9(15)16)7-4-5-12(14,13)6-7/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,12+/m1/s1
InChIKeyNQJOEWICTGZSNF-LWINAJNOSA-N
MW259.28 g/mol
LogP2.16
Rot. Bonds1

About (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 154878693) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID154878693
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@@]1(F)C2
InChIInChI=1S/C12H18FNO4/c1-11(2,3)18-10(17)14-8(9(15)16)7-4-5-12(14,13)6-7/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,12+/m1/s1
InChIKeyNQJOEWICTGZSNF-LWINAJNOSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 154878693) is (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@@]1(F)C2.
What is the InChIKey of (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is NQJOEWICTGZSNF-LWINAJNOSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-11(2,3)18-10(17)14-8(9(15)16)7-4-5-12(14,13)6-7/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,12+/m1/s1.
What are the key properties of (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 154878693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).