methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate

C14H18N2O3 — CID 176515178

IUPACmethyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C14H18N2O3/c1-10-9-16(7-6-15-10)13(17)11-4-3-5-12(8-11)14(18)19-2/h3-5,8,10,15H,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyGZTQGCXVHXPKRE-JTQLQIEISA-N
MW262.31 g/mol
LogP0.91
Rot. Bonds2

About methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate

methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate (PubChem CID 176515178) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
PubChem CID176515178
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C14H18N2O3/c1-10-9-16(7-6-15-10)13(17)11-4-3-5-12(8-11)14(18)19-2/h3-5,8,10,15H,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyGZTQGCXVHXPKRE-JTQLQIEISA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
cyclopropyl-[4-[3-[(3R)-3-methylpiperazine-1-carbonyl]phenyl]phenyl]methanone
CID 126425652
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate (CID 176515178) is methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCN[C@@H](C)C2)c1.
What is the InChIKey of methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate?
The InChIKey is GZTQGCXVHXPKRE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-9-16(7-6-15-10)13(17)11-4-3-5-12(8-11)14(18)19-2/h3-5,8,10,15H,6-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate?
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 176515178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).