tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate

C18H25ClN2O3 — CID 9191511

IUPACtert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)16(22)20-12-13-4-6-15(19)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,20,22)
InChIKeySYXBVSQTWDTJJP-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 9191511) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID9191511
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)16(22)20-12-13-4-6-15(19)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,20,22)
InChIKeySYXBVSQTWDTJJP-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 9191511) is tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is SYXBVSQTWDTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)16(22)20-12-13-4-6-15(19)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 9191511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).