benzyl formate;(6S)-6-methylpiperazin-2-one

C13H18N2O3 — CID 174951053

IUPACbenzyl formate;(6S)-6-methylpiperazin-2-one
SMILESC[C@H]1CNCC(=O)N1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H10N2O/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-6-3-5(8)7-4/h1-5,7H,6H2;4,6H,2-3H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBWKJWBZAEDJGBK-VWMHFEHESA-N
MW250.30 g/mol
LogP0.45
Rot. Bonds3

About benzyl formate;(6S)-6-methylpiperazin-2-one

benzyl formate;(6S)-6-methylpiperazin-2-one (PubChem CID 174951053) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl formate;(6S)-6-methylpiperazin-2-one.

Molecular Properties

Compound Namebenzyl formate;(6S)-6-methylpiperazin-2-one
PubChem CID174951053
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl formate;(6S)-6-methylpiperazin-2-one
SMILESC[C@H]1CNCC(=O)N1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H10N2O/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-6-3-5(8)7-4/h1-5,7H,6H2;4,6H,2-3H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBWKJWBZAEDJGBK-VWMHFEHESA-N
XLogP0.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 174582130
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CID 174774253
benzyl formate;ethane;4-fluoro-1-methylpiperidine
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3-azidopiperidin-4-ol;benzyl formate
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benzyl formate;piperidin-3-yl(pyrrolidin-1-yl)methanone
CID 142544964
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
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CID 175258603

Frequently Asked Questions

What is the IUPAC name of benzyl formate;(6S)-6-methylpiperazin-2-one?
The IUPAC name of benzyl formate;(6S)-6-methylpiperazin-2-one (CID 174951053) is benzyl formate;(6S)-6-methylpiperazin-2-one.
What is the SMILES notation for benzyl formate;(6S)-6-methylpiperazin-2-one?
The canonical SMILES for benzyl formate;(6S)-6-methylpiperazin-2-one is C[C@H]1CNCC(=O)N1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;(6S)-6-methylpiperazin-2-one?
The InChIKey is BWKJWBZAEDJGBK-VWMHFEHESA-N. The full InChI is InChI=1S/C8H8O2.C5H10N2O/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-6-3-5(8)7-4/h1-5,7H,6H2;4,6H,2-3H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of benzyl formate;(6S)-6-methylpiperazin-2-one?
benzyl formate;(6S)-6-methylpiperazin-2-one has a molecular weight of 250.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;(6S)-6-methylpiperazin-2-one is sourced from PubChem (CID 174951053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).