benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate

C15H20N2O4 — CID 23275711

IUPACbenzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
SMILESCCC(CC)(C(=O)NC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-15(4-2,12(18)17-14(16)20)13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18,20)
InChIKeyWVPRQIREPMNEIX-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.73
Rot. Bonds6

About benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate

benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate (PubChem CID 23275711) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
PubChem CID23275711
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namebenzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
SMILESCCC(CC)(C(=O)NC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-15(4-2,12(18)17-14(16)20)13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18,20)
InChIKeyWVPRQIREPMNEIX-UHFFFAOYSA-N
XLogP1.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67105255
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate?
The IUPAC name of benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate (CID 23275711) is benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate.
What is the SMILES notation for benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate?
The canonical SMILES for benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate is CCC(CC)(C(=O)NC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate?
The InChIKey is WVPRQIREPMNEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-15(4-2,12(18)17-14(16)20)13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18,20).
What are the key properties of benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate?
benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate has a molecular weight of 292.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate is sourced from PubChem (CID 23275711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).