methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate

C15H21NO3 — CID 175260180

IUPACmethyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate
SMILES[H]/N=C(/Cc1ccccc1)CC(C)(C(=O)OC)C(C)O
InChIInChI=1S/C15H21NO3/c1-11(17)15(2,14(18)19-3)10-13(16)9-12-7-5-4-6-8-12/h4-8,11,16-17H,9-10H2,1-3H3/b16-13-
InChIKeyWHWGGDOKDWGOOO-SSZFMOIBSA-N
MW263.34 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate

methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate (PubChem CID 175260180) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate
PubChem CID175260180
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate
SMILES[H]/N=C(/Cc1ccccc1)CC(C)(C(=O)OC)C(C)O
InChIInChI=1S/C15H21NO3/c1-11(17)15(2,14(18)19-3)10-13(16)9-12-7-5-4-6-8-12/h4-8,11,16-17H,9-10H2,1-3H3/b16-13-
InChIKeyWHWGGDOKDWGOOO-SSZFMOIBSA-N
XLogP2.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate
CID 174559227
3,5-diimino-6-phenylhexan-2-one
CID 123236815
(2S)-4-imino-N-methyl-5-phenylpentan-2-amine
CID 174586037
2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 70041781
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
3-methyl-1-phenylbutan-2-imine
CID 54004198
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate (CID 175260180) is methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate is [H]/N=C(/Cc1ccccc1)CC(C)(C(=O)OC)C(C)O.
What is the InChIKey of methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate?
The InChIKey is WHWGGDOKDWGOOO-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(17)15(2,14(18)19-3)10-13(16)9-12-7-5-4-6-8-12/h4-8,11,16-17H,9-10H2,1-3H3/b16-13-.
What are the key properties of methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate?
methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate has a molecular weight of 263.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 175260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).