methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate

C13H17ClN2O2 — CID 66877095

IUPACmethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
InChIKeyMXMUUVLCMWKCJN-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.29
Rot. Bonds3

About methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate

methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate (PubChem CID 66877095) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
PubChem CID66877095
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
InChIKeyMXMUUVLCMWKCJN-UHFFFAOYSA-N
XLogP1.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 115524644
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate (CID 66877095) is methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate is COC(=O)C1CNCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The InChIKey is MXMUUVLCMWKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 66877095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).