(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H21NO3 — CID 146039777

IUPAC(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-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)C1CC=CC1
InChIInChI=1S/C15H21NO3/c1-2-15(14(18)19)9-11-7-8-12(15)16(11)13(17)10-5-3-4-6-10/h3-4,10-12H,2,5-9H2,1H3,(H,18,19)/t11-,12+,15+/m0/s1
InChIKeyYOVPRFVZULMAIY-YWPYICTPSA-N
MW263.34 g/mol
LogP2.20
Rot. Bonds3

About (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146039777) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146039777
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-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)C1CC=CC1
InChIInChI=1S/C15H21NO3/c1-2-15(14(18)19)9-11-7-8-12(15)16(11)13(17)10-5-3-4-6-10/h3-4,10-12H,2,5-9H2,1H3,(H,18,19)/t11-,12+,15+/m0/s1
InChIKeyYOVPRFVZULMAIY-YWPYICTPSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
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,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146039777) is (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-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)C1CC=CC1.
What is the InChIKey of (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YOVPRFVZULMAIY-YWPYICTPSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-15(14(18)19)9-11-7-8-12(15)16(11)13(17)10-5-3-4-6-10/h3-4,10-12H,2,5-9H2,1H3,(H,18,19)/t11-,12+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(cyclopent-3-ene-1-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146039777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).