(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C19H28N2O3 — CID 67495491

IUPAC(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H28N2O3/c22-17(20-9-1-2-10-21-11-3-4-12-21)15-13-5-6-14(16(15)18(23)24)19(13)7-8-19/h5-6,13-16H,1-4,7-12H2,(H,20,22)(H,23,24)/t13-,14+,15-,16-/m1/s1
InChIKeyRDEQEHPWWGUIRS-QKPAOTATSA-N
MW332.44 g/mol
LogP1.89
Rot. Bonds7

About (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 67495491) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID67495491
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H28N2O3/c22-17(20-9-1-2-10-21-11-3-4-12-21)15-13-5-6-14(16(15)18(23)24)19(13)7-8-19/h5-6,13-16H,1-4,7-12H2,(H,20,22)(H,23,24)/t13-,14+,15-,16-/m1/s1
InChIKeyRDEQEHPWWGUIRS-QKPAOTATSA-N
XLogP1.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 67495491) is (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is RDEQEHPWWGUIRS-QKPAOTATSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-17(20-9-1-2-10-21-11-3-4-12-21)15-13-5-6-14(16(15)18(23)24)19(13)7-8-19/h5-6,13-16H,1-4,7-12H2,(H,20,22)(H,23,24)/t13-,14+,15-,16-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 67495491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).