tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate

C18H29NO4 — CID 10860289

IUPACtert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C18H29NO4/c1-5-22-16(20)14-10-7-6-9-13(14)15-11-8-12-19(15)17(21)23-18(2,3)4/h15H,5-12H2,1-4H3
InChIKeyDBUOETHAOIZBSR-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate (PubChem CID 10860289) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
PubChem CID10860289
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C18H29NO4/c1-5-22-16(20)14-10-7-6-9-13(14)15-11-8-12-19(15)17(21)23-18(2,3)4/h15H,5-12H2,1-4H3
InChIKeyDBUOETHAOIZBSR-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 134940191
Methyl 2-(2-methoxycarbonylcyclohexen-1-yl)-2,5-dihydropyrrole-1-carboxylate
CID 135001411
tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
CID 135032295
Tert-butyl 4-[2-(methoxycarbonyl)cyclopent-1-en-1-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 168475084
t-Butyl 4-[2-(ethoxycarbonyl)cyclohex-1-en-1-yl]-3,6-dihydropyridine-1(2h)-carboxylate
CID 168475113
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
O8-tert-butyl O2-methyl (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10825727
8-O-Tert-butyl 3-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 21132365
tert-butyl 2-(5-oxo-2H-furan-4-yl)piperidine-1-carboxylate
CID 54073510
3-Hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic acid 8-tert-butyl ester 2-methyl ester
CID 58017291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate (CID 10860289) is tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate is CCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is DBUOETHAOIZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-22-16(20)14-10-7-6-9-13(14)15-11-8-12-19(15)17(21)23-18(2,3)4/h15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10860289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).