tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate

C19H35NO3 — CID 90957269

IUPACtert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCCC1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(C)(OC)CC1
InChIInChI=1S/C19H35NO3/c1-7-19(11-9-18(5,22-6)10-12-19)15-8-13-20(14-15)16(21)23-17(2,3)4/h15H,7-14H2,1-6H3
InChIKeyDYNQEVIHDKYBJC-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 90957269) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID90957269
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCCC1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(C)(OC)CC1
InChIInChI=1S/C19H35NO3/c1-7-19(11-9-18(5,22-6)10-12-19)15-8-13-20(14-15)16(21)23-17(2,3)4/h15H,7-14H2,1-6H3
InChIKeyDYNQEVIHDKYBJC-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate
CID 154716121
2-Cyclohexylpropan-2-yl pyrrolidine-1-carboxylate
CID 59148788
2-(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl pyrrolidine-1-carboxylate
CID 66827346
tert-butyl (3R)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 70224314
tert-Butyl 8-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 71630733
Tert-butyl 3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 77798433
Tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate
CID 91000678
Tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate
CID 91276601
Tert-butyl 3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91287576
Tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 91432892
Tert-butyl 3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91440173
Tert-butyl 3-(1-ethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91473247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate (CID 90957269) is tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate is CCC1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(C)(OC)CC1.
What is the InChIKey of tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is DYNQEVIHDKYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-7-19(11-9-18(5,22-6)10-12-19)15-8-13-20(14-15)16(21)23-17(2,3)4/h15H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 325.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90957269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).