benzyl (3S)-3-methylpiperazine-1-carboxylate

C13H18N2O2 — CID 7578289

IUPACbenzyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
InChIKeyJRPIQMPFKMFAOX-NSHDSACASA-N
MW234.30 g/mol
LogP1.62
Rot. Bonds2

About benzyl (3S)-3-methylpiperazine-1-carboxylate

benzyl (3S)-3-methylpiperazine-1-carboxylate (PubChem CID 7578289) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl (3S)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methylpiperazine-1-carboxylate
PubChem CID7578289
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
InChIKeyJRPIQMPFKMFAOX-NSHDSACASA-N
XLogP1.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methylpiperazine-1-carboxylate (CID 7578289) is benzyl (3S)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl (3S)-3-methylpiperazine-1-carboxylate?
The InChIKey is JRPIQMPFKMFAOX-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-methylpiperazine-1-carboxylate?
benzyl (3S)-3-methylpiperazine-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 7578289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).