benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate

C14H18N2O4 — CID 90925413

IUPACbenzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)C(CC=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-16(2)13(18)12(8-9-17)15-14(19)20-10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3,(H,15,19)
InChIKeyGSZDROGPUHSKGL-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.96
Rot. Bonds6

About benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate

benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 90925413) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID90925413
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namebenzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)C(CC=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-16(2)13(18)12(8-9-17)15-14(19)20-10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3,(H,15,19)
InChIKeyGSZDROGPUHSKGL-UHFFFAOYSA-N
XLogP0.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
CID 59108919
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138470963
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate (CID 90925413) is benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate is CN(C)C(=O)C(CC=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is GSZDROGPUHSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-16(2)13(18)12(8-9-17)15-14(19)20-10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3,(H,15,19).
What are the key properties of benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 90925413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).