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

C16H25NO3 — CID 146043446

IUPAC(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CC1CCCC1
InChIInChI=1S/C16H25NO3/c1-2-16(15(19)20)10-12-7-8-13(16)17(12)14(18)9-11-5-3-4-6-11/h11-13H,2-10H2,1H3,(H,19,20)/t12-,13+,16+/m0/s1
InChIKeyUTBJXGOWJCOGQV-WOSRLPQWSA-N
MW279.38 g/mol
LogP2.81
Rot. Bonds4

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

(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146043446) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146043446
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CC1CCCC1
InChIInChI=1S/C16H25NO3/c1-2-16(15(19)20)10-12-7-8-13(16)17(12)14(18)9-11-5-3-4-6-11/h11-13H,2-10H2,1H3,(H,19,20)/t12-,13+,16+/m0/s1
InChIKeyUTBJXGOWJCOGQV-WOSRLPQWSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146043446) is (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CC1CCCC1.
What is the InChIKey of (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UTBJXGOWJCOGQV-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-16(15(19)20)10-12-7-8-13(16)17(12)14(18)9-11-5-3-4-6-11/h11-13H,2-10H2,1H3,(H,19,20)/t12-,13+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146043446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).