tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone

C16H23ClN2O3 — CID 174747134

IUPACtert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
SMILESCC(C)(C)OC=O.O=C(c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C11H13ClN2O.C5H10O2/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h1-3,8,13H,4-7H2;4H,1-3H3
InChIKeyJVPZLTBEXPPPCX-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone

tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone (PubChem CID 174747134) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Nametert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
PubChem CID174747134
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
SMILESCC(C)(C)OC=O.O=C(c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C11H13ClN2O.C5H10O2/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h1-3,8,13H,4-7H2;4H,1-3H3
InChIKeyJVPZLTBEXPPPCX-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.34
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

[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
tert-butyl formate;piperazin-1-yl(pyridin-3-yl)methanone
CID 175327380
(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
CID 158797916
[3-[2-(3-chlorophenyl)ethoxy]phenyl]-piperazin-1-ylmethanone
CID 58347598
[4-(3-chlorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703840
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242
(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747867
2-(3-chlorophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119400424
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone?
The IUPAC name of tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone (CID 174747134) is tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone?
The canonical SMILES for tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone is CC(C)(C)OC=O.O=C(c1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone?
The InChIKey is JVPZLTBEXPPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O.C5H10O2/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h1-3,8,13H,4-7H2;4H,1-3H3.
What are the key properties of tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone?
tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone has a molecular weight of 326.82 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 174747134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).