ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate

C17H31NO2 — CID 114486732

IUPACethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-5-20-16(19)15-11-18-10-14(15)12-6-8-13(9-7-12)17(2,3)4/h12-15,18H,5-11H2,1-4H3
InChIKeyGKQZHBCPMPFRSR-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.24
Rot. Bonds3

About ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate

ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate (PubChem CID 114486732) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate
PubChem CID114486732
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-5-20-16(19)15-11-18-10-14(15)12-6-8-13(9-7-12)17(2,3)4/h12-15,18H,5-11H2,1-4H3
InChIKeyGKQZHBCPMPFRSR-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R,4S)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131850205
ethyl (3S,4R)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131632236
ethyl (3R,4R)-4-cyclobutylpyrrolidine-3-carboxylate
CID 155904778
4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid
CID 104575954
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
methyl (3R,4R)-4-cyclopropylpyrrolidine-3-carboxylate;hydrochloride
CID 155905262
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
CID 91664549
ethyl (3R,4R)-4-methoxypyrrolidine-3-carboxylate
CID 167739334
methyl 4-cyclohexylpyrrolidine-3-carboxylate
CID 114486447
(3S,4R)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 129369631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate (CID 114486732) is ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate?
The InChIKey is GKQZHBCPMPFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-20-16(19)15-11-18-10-14(15)12-6-8-13(9-7-12)17(2,3)4/h12-15,18H,5-11H2,1-4H3.
What are the key properties of ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate?
ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 114486732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).