tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate

C21H29ClN2O3 — CID 52731131

IUPACtert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCC2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-20(2,3)27-19(26)24-12-8-17(9-13-24)23-18(25)21(10-5-11-21)15-6-4-7-16(22)14-15/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,23,25)
InChIKeyQTDWYRAIWVGRCG-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 52731131) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID52731131
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nametert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCC2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-20(2,3)27-19(26)24-12-8-17(9-13-24)23-18(25)21(10-5-11-21)15-6-4-7-16(22)14-15/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,23,25)
InChIKeyQTDWYRAIWVGRCG-UHFFFAOYSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate
CID 52731080
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119478308
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930
1-(3-chlorophenyl)-N-piperidin-4-ylcyclohexane-1-carboxamide
CID 119387766
2-[4-[1-(3-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47020973
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119474559
2-[4-[1-(3-chlorophenyl)cyclopentanecarbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 39279831
2-[4-[1-(3-chlorophenyl)cyclohexanecarbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 134047573
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
[1-(3-chlorophenyl)cyclohexyl]-(4-methoxypiperidin-1-yl)methanone
CID 134048238
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate (CID 52731131) is tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is QTDWYRAIWVGRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-20(2,3)27-19(26)24-12-8-17(9-13-24)23-18(25)21(10-5-11-21)15-6-4-7-16(22)14-15/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 392.93 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 52731131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).