methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate

C13H17ClN2O2 — CID 110399100

IUPACmethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)16-7-5-15(6-8-16)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyFGGKMFPIMPRVBF-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.22
Rot. Bonds2

About methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate

methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 110399100) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID110399100
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)16-7-5-15(6-8-16)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyFGGKMFPIMPRVBF-UHFFFAOYSA-N
XLogP2.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357423
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate (CID 110399100) is methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is FGGKMFPIMPRVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-13(17)16-7-5-15(6-8-16)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate?
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 110399100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).