tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate

C17H22ClNO3 — CID 10519988

IUPACtert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)19-10-8-13(9-11-19)15(20)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyUGKNVKLWKSPWPH-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate

tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate (PubChem CID 10519988) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
PubChem CID10519988
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)19-10-8-13(9-11-19)15(20)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyUGKNVKLWKSPWPH-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate
CID 18727276
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68809161
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
(4-hydroxyphenyl)-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methanone
CID 123142194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate (CID 10519988) is tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate?
The InChIKey is UGKNVKLWKSPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)19-10-8-13(9-11-19)15(20)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate?
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate is sourced from PubChem (CID 10519988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).