tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate

C18H24ClNO3 — CID 58539966

IUPACtert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
SMILESCc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24ClNO3/c1-12-5-6-14(19)11-15(12)16(21)13-7-9-20(10-8-13)17(22)23-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyWGLVGIXSHGKDFC-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate

tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate (PubChem CID 58539966) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
PubChem CID58539966
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
SMILESCc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24ClNO3/c1-12-5-6-14(19)11-15(12)16(21)13-7-9-20(10-8-13)17(22)23-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyWGLVGIXSHGKDFC-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
CID 58539874
(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride
CID 162168140
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate (CID 58539966) is tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate is Cc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate?
The InChIKey is WGLVGIXSHGKDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-12-5-6-14(19)11-15(12)16(21)13-7-9-20(10-8-13)17(22)23-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate?
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate is sourced from PubChem (CID 58539966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).