tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate

C18H24ClNO3 — CID 161078948

IUPACtert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-16(21)11-13-5-4-10-20(12-13)17(22)14-6-8-15(19)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1
InChIKeyUFQOZFNATJWCTL-ZDUSSCGKSA-N
MW337.85 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate (PubChem CID 161078948) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
PubChem CID161078948
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-16(21)11-13-5-4-10-20(12-13)17(22)14-6-8-15(19)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1
InChIKeyUFQOZFNATJWCTL-ZDUSSCGKSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158950580
N-(2-amino-2-methylpropyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119627004
tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
(3S)-1-(4-chlorobenzoyl)-N-ethoxypiperidine-3-carboxamide
CID 94171693
4-[[1-(4-chlorobenzoyl)piperidin-3-yl]methoxy]-N-cyclopropylbenzamide
CID 53150189
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate (CID 161078948) is tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate?
The InChIKey is UFQOZFNATJWCTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-18(2,3)23-16(21)11-13-5-4-10-20(12-13)17(22)14-6-8-15(19)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate has a molecular weight of 337.85 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate is sourced from PubChem (CID 161078948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).