tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate

C22H39NO3 — CID 91432892

IUPACtert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(C2CCN(C(=O)OC(C)(C)C)C2)(C2(C)CCC2)CC1
InChIInChI=1S/C22H39NO3/c1-19(2,3)26-18(24)23-15-8-17(16-23)22(20(4)9-7-10-20)13-11-21(5,25-6)12-14-22/h17H,7-16H2,1-6H3
InChIKeyYMZNOBIETCTZOM-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 91432892) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate
PubChem CID91432892
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nametert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(C2CCN(C(=O)OC(C)(C)C)C2)(C2(C)CCC2)CC1
InChIInChI=1S/C22H39NO3/c1-19(2,3)26-18(24)23-15-8-17(16-23)22(20(4)9-7-10-20)13-11-21(5,25-6)12-14-22/h17H,7-16H2,1-6H3
InChIKeyYMZNOBIETCTZOM-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 90957269
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-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91440173
Tert-butyl 3-[4-hydroxy-1-(2-methylcyclopropyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 91486442
Tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
CID 91532503
Tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate
CID 91586086
Tert-butyl 3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 118327391
tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 149074072
tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 163468759
tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 163702385
tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate
CID 167076659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate (CID 91432892) is tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate is COC1(C)CCC(C2CCN(C(=O)OC(C)(C)C)C2)(C2(C)CCC2)CC1.
What is the InChIKey of tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is YMZNOBIETCTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-19(2,3)26-18(24)23-15-8-17(16-23)22(20(4)9-7-10-20)13-11-21(5,25-6)12-14-22/h17H,7-16H2,1-6H3.
What are the key properties of tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91432892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).