ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate

C15H21NO3 — CID 115138677

IUPACethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCC(C)(C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-19-14(18)10-13(17)16-11-15(2,3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,16,17)
InChIKeyJOPSVPXXRNCPSQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds6

About ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate

ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate (PubChem CID 115138677) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
PubChem CID115138677
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCC(C)(C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-19-14(18)10-13(17)16-11-15(2,3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,16,17)
InChIKeyJOPSVPXXRNCPSQ-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(2-methyl-2-phenylpropyl)acetamide
CID 115140248
2-(methylamino)-N-(2-methyl-2-phenylpropyl)acetamide
CID 60986486
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
2-hydroxy-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 115179031
ethyl 3-anilino-3-oxopropanoate
CID 3016808
1-methyl-3-(2-methyl-2-phenylpropyl)urea
CID 47166668
5-bromo-N-(2-methyl-2-phenylpropyl)pentanamide
CID 107909678
N-(2-methyl-2-phenylpropyl)-N',N'-dipropylpentanediamide
CID 56540899
2-(3-bromophenyl)-N-(2-methyl-2-phenylpropyl)acetamide
CID 113090289
1,1-dimethyl-3-(2-methyl-2-phenylpropyl)urea
CID 110459934
(2S)-2-amino-N-(2-methyl-2-phenylpropyl)pentanamide
CID 93398886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate (CID 115138677) is ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)NCC(C)(C)c1ccccc1.
What is the InChIKey of ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate?
The InChIKey is JOPSVPXXRNCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-19-14(18)10-13(17)16-11-15(2,3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate?
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate has a molecular weight of 263.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate is sourced from PubChem (CID 115138677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).