methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate

C19H28N2O2 — CID 135182157

IUPACmethyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O2/c1-14-11-21(15(2)10-20(14)12-16-4-5-16)13-17-6-8-18(9-7-17)19(22)23-3/h6-9,14-16H,4-5,10-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyVQVGHUQNJPPCQH-CABCVRRESA-N
MW316.45 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 135182157) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID135182157
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Namemethyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O2/c1-14-11-21(15(2)10-20(14)12-16-4-5-16)13-17-6-8-18(9-7-17)19(22)23-3/h6-9,14-16H,4-5,10-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyVQVGHUQNJPPCQH-CABCVRRESA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
CID 135181800
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
CID 80505658
methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 63243065
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 135182157) is methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is VQVGHUQNJPPCQH-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-11-21(15(2)10-20(14)12-16-4-5-16)13-17-6-8-18(9-7-17)19(22)23-3/h6-9,14-16H,4-5,10-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 316.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 135182157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).