benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate

C14H16N4O3 — CID 78099211

IUPACbenzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C14H16N4O3/c1-17-13(19)12(7-8-18(17)10-15)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,20)
InChIKeyGNDGQHDQDHABCO-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.84
Rot. Bonds3

About benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate

benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate (PubChem CID 78099211) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
PubChem CID78099211
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namebenzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C14H16N4O3/c1-17-13(19)12(7-8-18(17)10-15)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,20)
InChIKeyGNDGQHDQDHABCO-UHFFFAOYSA-N
XLogP0.84
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
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benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
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2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
(3-oxocyclohexyl)-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamic acid
CID 68566709
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate?
The IUPAC name of benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate (CID 78099211) is benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate.
What is the SMILES notation for benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate?
The canonical SMILES for benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate is CN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N.
What is the InChIKey of benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate?
The InChIKey is GNDGQHDQDHABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-17-13(19)12(7-8-18(17)10-15)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,20).
What are the key properties of benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate?
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate has a molecular weight of 288.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate is sourced from PubChem (CID 78099211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).