(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate

C14H17BrN2O4 — CID 175211690

IUPAC(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCNCC2)c(Br)c1C
InChIInChI=1S/C14H17BrN2O4/c1-9-10(13(18)20-2)3-4-11(12(9)15)21-14(19)17-7-5-16-6-8-17/h3-4,16H,5-8H2,1-2H3
InChIKeySNOKPQQOYLLTCM-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.95
Rot. Bonds2

About (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate

(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate (PubChem CID 175211690) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate
PubChem CID175211690
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCNCC2)c(Br)c1C
InChIInChI=1S/C14H17BrN2O4/c1-9-10(13(18)20-2)3-4-11(12(9)15)21-14(19)17-7-5-16-6-8-17/h3-4,16H,5-8H2,1-2H3
InChIKeySNOKPQQOYLLTCM-UHFFFAOYSA-N
XLogP1.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-2-methylphenyl) piperazine-1-carboxylate
CID 82298956
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
CID 78090274
methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
CID 60850740
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
(6-amino-2-ethyl-3-pyridinyl) piperazine-1-carboxylate
CID 168966768
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
[2-methoxy-4-(2-methoxycarbonyl-3-methylbutyl)phenyl] piperazine-1-carboxylate
CID 144528678
[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate
CID 175451567
methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate
CID 22329728
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate?
The IUPAC name of (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate (CID 175211690) is (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate.
What is the SMILES notation for (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate?
The canonical SMILES for (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2CCNCC2)c(Br)c1C.
What is the InChIKey of (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate?
The InChIKey is SNOKPQQOYLLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9-10(13(18)20-2)3-4-11(12(9)15)21-14(19)17-7-5-16-6-8-17/h3-4,16H,5-8H2,1-2H3.
What are the key properties of (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate?
(2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxycarbonyl-3-methylphenyl) piperazine-1-carboxylate is sourced from PubChem (CID 175211690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).