tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone

C17H24ClNO3 — CID 175329360

IUPACtert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone
SMILESCC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C12H14ClNO.C5H10O2/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;1-5(2,3)7-4-6/h1-4,10,14H,5-8H2;4H,1-3H3
InChIKeyIABJJFCKOPBJHY-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone

tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone (PubChem CID 175329360) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Nametert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone
PubChem CID175329360
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone
SMILESCC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C12H14ClNO.C5H10O2/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;1-5(2,3)7-4-6/h1-4,10,14H,5-8H2;4H,1-3H3
InChIKeyIABJJFCKOPBJHY-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate
CID 162194799
tert-butyl formate;piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 174725134
(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate
CID 175122441
(4-chlorophenyl)-[1-(piperidine-4-carbonyl)piperidin-4-yl]methanone;(4-chlorophenyl)-piperidin-4-ylmethanone;hydrochloride
CID 160738469
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 174725073
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl formate;4-chloro-2-piperidin-4-ylpyridine
CID 174622968
bis(tert-butyl formate);pyrrolidine-3-carboxamide
CID 175304917
(4-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 13180305
tert-butyl formate;4-tert-butyl-N-(piperidin-4-ylmethyl)benzamide
CID 174760700
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836
piperidin-4-yl-(4-trimethylsilyloxyphenyl)methanone
CID 167722571

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone?
The IUPAC name of tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone (CID 175329360) is tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone?
The canonical SMILES for tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone is CC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CCNCC1.
What is the InChIKey of tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone?
The InChIKey is IABJJFCKOPBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO.C5H10O2/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;1-5(2,3)7-4-6/h1-4,10,14H,5-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone?
tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone has a molecular weight of 325.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 175329360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).