benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate

C20H21NO6 — CID 74931065

IUPACbenzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
SMILESCC(CC=O)N(OC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-16(12-13-22)21(19(23)25-14-17-8-4-2-5-9-17)27-20(24)26-15-18-10-6-3-7-11-18/h2-11,13,16H,12,14-15H2,1H3
InChIKeyBGPOXVSHPWOSKZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.87
Rot. Bonds7

About benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate

benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate (PubChem CID 74931065) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate.

Molecular Properties

Compound Namebenzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
PubChem CID74931065
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namebenzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
SMILESCC(CC=O)N(OC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-16(12-13-22)21(19(23)25-14-17-8-4-2-5-9-17)27-20(24)26-15-18-10-6-3-7-11-18/h2-11,13,16H,12,14-15H2,1H3
InChIKeyBGPOXVSHPWOSKZ-UHFFFAOYSA-N
XLogP3.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-2-methyl-4-oxobutyl]-N-phenylcarbamate
CID 162403340
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
CID 173256765
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
CID 122232290

Frequently Asked Questions

What is the IUPAC name of benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate?
The IUPAC name of benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate (CID 74931065) is benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate.
What is the SMILES notation for benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate?
The canonical SMILES for benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate is CC(CC=O)N(OC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate?
The InChIKey is BGPOXVSHPWOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-16(12-13-22)21(19(23)25-14-17-8-4-2-5-9-17)27-20(24)26-15-18-10-6-3-7-11-18/h2-11,13,16H,12,14-15H2,1H3.
What are the key properties of benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate?
benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate has a molecular weight of 371.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate is sourced from PubChem (CID 74931065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).