(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C19H24FNO3 — CID 146040563

IUPAC(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C19H24FNO3/c1-2-19(18(23)24)12-15-10-11-16(19)21(15)17(22)5-3-4-13-6-8-14(20)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1
InChIKeyGIUCEPYZMOQKDR-FRQCXROJSA-N
MW333.40 g/mol
LogP3.39
Rot. Bonds6

About (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146040563) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146040563
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C19H24FNO3/c1-2-19(18(23)24)12-15-10-11-16(19)21(15)17(22)5-3-4-13-6-8-14(20)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1
InChIKeyGIUCEPYZMOQKDR-FRQCXROJSA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146040563) is (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCCc1ccc(F)cc1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GIUCEPYZMOQKDR-FRQCXROJSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-2-19(18(23)24)12-15-10-11-16(19)21(15)17(22)5-3-4-13-6-8-14(20)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 333.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146040563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).