methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate

C22H31FN2O3 — CID 156864693

IUPACmethyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C(=O)N(C)C2CC(c3ccc(F)c(C(C)(C)C)c3)C2)C1
InChIInChI=1S/C22H31FN2O3/c1-22(2,3)18-12-13(6-7-19(18)23)14-10-17(11-14)25(4)20(26)15-8-16(9-15)24-21(27)28-5/h6-7,12,14-17H,8-11H2,1-5H3,(H,24,27)
InChIKeyYQVPIAZZJQBTHT-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.96
Rot. Bonds4

About methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate

methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate (PubChem CID 156864693) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate
PubChem CID156864693
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Namemethyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C(=O)N(C)C2CC(c3ccc(F)c(C(C)(C)C)c3)C2)C1
InChIInChI=1S/C22H31FN2O3/c1-22(2,3)18-12-13(6-7-19(18)23)14-10-17(11-14)25(4)20(26)15-8-16(9-15)24-21(27)28-5/h6-7,12,14-17H,8-11H2,1-5H3,(H,24,27)
InChIKeyYQVPIAZZJQBTHT-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-tert-butyl-4-fluorophenyl)-N-methylcyclobutan-1-amine
CID 156864694
methyl N-[3-[[3-(3-tert-butylphenyl)cyclobutyl]-methylcarbamoyl]-1-methylcyclobutyl]carbamate
CID 166787721
methyl N-[3-[6-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
CID 156825741
methyl N-[3-[[3-(4-ethylphenyl)cyclobutyl]-methylcarbamoyl]-1-methylcyclobutyl]carbamate
CID 166787856
methyl N-[3-[4-(3-tert-butylphenyl)piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864304
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
N-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]oxirane-2-carboxamide
CID 154879757
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
tert-butyl N-[5-(4-fluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 112544288
3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylcycloheptan-1-amine
CID 107290206
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate?
The IUPAC name of methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate (CID 156864693) is methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate.
What is the SMILES notation for methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate?
The canonical SMILES for methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate is COC(=O)NC1CC(C(=O)N(C)C2CC(c3ccc(F)c(C(C)(C)C)c3)C2)C1.
What is the InChIKey of methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate?
The InChIKey is YQVPIAZZJQBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-22(2,3)18-12-13(6-7-19(18)23)14-10-17(11-14)25(4)20(26)15-8-16(9-15)24-21(27)28-5/h6-7,12,14-17H,8-11H2,1-5H3,(H,24,27).
What are the key properties of methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate?
methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate has a molecular weight of 390.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-methylcarbamoyl]cyclobutyl]carbamate is sourced from PubChem (CID 156864693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).