methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate

C16H21N3O3 — CID 176894565

IUPACmethyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CN(C(=O)NC3CC3)CCN2)cc1
InChIInChI=1S/C16H21N3O3/c1-22-15(20)12-4-2-11(3-5-12)14-10-19(9-8-17-14)16(21)18-13-6-7-13/h2-5,13-14,17H,6-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyMTAOTXIJSJYKDK-CQSZACIVSA-N
MW303.36 g/mol
LogP1.29
Rot. Bonds3

About methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate

methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate (PubChem CID 176894565) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
PubChem CID176894565
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CN(C(=O)NC3CC3)CCN2)cc1
InChIInChI=1S/C16H21N3O3/c1-22-15(20)12-4-2-11(3-5-12)14-10-19(9-8-17-14)16(21)18-13-6-7-13/h2-5,13-14,17H,6-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyMTAOTXIJSJYKDK-CQSZACIVSA-N
XLogP1.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate
CID 166315873
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
1-[3-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 137429583
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate (CID 176894565) is methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate is COC(=O)c1ccc([C@H]2CN(C(=O)NC3CC3)CCN2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate?
The InChIKey is MTAOTXIJSJYKDK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-15(20)12-4-2-11(3-5-12)14-10-19(9-8-17-14)16(21)18-13-6-7-13/h2-5,13-14,17H,6-10H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate?
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate has a molecular weight of 303.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 176894565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).