2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H29NO4 — CID 151365686

IUPAC2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC12C=CC(C1)C(C(=O)O)(C(C)(C)C)C2C(=O)ON1CCCC1
InChIInChI=1S/C19H29NO4/c1-5-18-9-8-13(12-18)19(16(22)23,17(2,3)4)14(18)15(21)24-20-10-6-7-11-20/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23)
InChIKeyOPJMBERRJXHJRL-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.26
Rot. Bonds4

About 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 151365686) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID151365686
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC12C=CC(C1)C(C(=O)O)(C(C)(C)C)C2C(=O)ON1CCCC1
InChIInChI=1S/C19H29NO4/c1-5-18-9-8-13(12-18)19(16(22)23,17(2,3)4)14(18)15(21)24-20-10-6-7-11-20/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23)
InChIKeyOPJMBERRJXHJRL-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-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

Related Compounds

pyrrolidin-1-yl cyclopropanecarboxylate
CID 154313391
pyrrolidin-1-yl cyclopropanecarboxylate;hydrochloride
CID 174730416
benzene;piperidin-1-yl acetate
CID 66953580
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140
(3-propyl-2,7-diazaspiro[3.5]nonan-7-yl) hydrogen carbonate
CID 68975111
(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 59833565
pyrrolidin-1-yl 2-hydroxy-2,2-diphenylacetate
CID 54005824
piperidin-1-yl N-tert-butyl-N-methylcarbamate
CID 175506909
2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 70003934
4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid
CID 90782257
4-amino-1-ethylcyclopent-2-ene-1-carboxylic acid
CID 18538093
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 151365686) is 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC12C=CC(C1)C(C(=O)O)(C(C)(C)C)C2C(=O)ON1CCCC1.
What is the InChIKey of 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OPJMBERRJXHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-18-9-8-13(12-18)19(16(22)23,17(2,3)4)14(18)15(21)24-20-10-6-7-11-20/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 335.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethyl-3-pyrrolidin-1-yloxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 151365686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).