[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate

C16H22N2O4 — CID 90865323

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(=O)N1CCNCC1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-14(19)12-6-4-5-7-13(12)21-15(20)18-10-8-17-9-11-18/h4-7,17H,8-11H2,1-3H3
InChIKeyPFDVAYJOBCOSQD-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.05
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate

[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate (PubChem CID 90865323) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
PubChem CID90865323
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(=O)N1CCNCC1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-14(19)12-6-4-5-7-13(12)21-15(20)18-10-8-17-9-11-18/h4-7,17H,8-11H2,1-3H3
InChIKeyPFDVAYJOBCOSQD-UHFFFAOYSA-N
XLogP2.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
(2-aminobenzoyl) piperazine-1-carboxylate
CID 174897357
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate
CID 101495798
[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
CID 91128955
(2-prop-1-en-2-ylphenyl) pyrrolidine-1-carboxylate
CID 171829484
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate
CID 175211690
tert-butyl N-phenyl-N-(piperazine-1-carbonyl)carbamate
CID 91520427
1H-indol-4-yl piperazine-1-carboxylate
CID 152749012

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate (CID 90865323) is [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate is CC(C)(C)OC(=O)c1ccccc1OC(=O)N1CCNCC1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate?
The InChIKey is PFDVAYJOBCOSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-14(19)12-6-4-5-7-13(12)21-15(20)18-10-8-17-9-11-18/h4-7,17H,8-11H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate?
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 90865323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).