methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate

C17H26N2O2 — CID 45072969

IUPACmethyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC[C@@H]1CC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)10-15-11-18-8-9-19(15)12-14-6-4-5-7-16(14)17(20)21-3/h4-7,13,15,18H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyAPMFYNNJNLMQGZ-HNNXBMFYSA-N
MW290.41 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate

methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate (PubChem CID 45072969) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
PubChem CID45072969
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC[C@@H]1CC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)10-15-11-18-8-9-19(15)12-14-6-4-5-7-16(14)17(20)21-3/h4-7,13,15,18H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyAPMFYNNJNLMQGZ-HNNXBMFYSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 45072806
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
4-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinoline
CID 79232796
1-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)piperazine
CID 102879490
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
CID 82250775
methyl 2-(azetidin-3-yloxymethyl)benzoate
CID 53410594
1-[(4-tert-butylphenyl)methyl]-2-(2-methylpropyl)piperazine
CID 64844274
methyl 2-[(2R)-2-propan-2-ylpiperazin-1-yl]benzoate
CID 45073007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate (CID 45072969) is methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCNC[C@@H]1CC(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is APMFYNNJNLMQGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)10-15-11-18-8-9-19(15)12-14-6-4-5-7-16(14)17(20)21-3/h4-7,13,15,18H,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate?
methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 290.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 45072969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).