[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

C19H24N2O4 — CID 7983461

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O
InChIInChI=1S/C19H24N2O4/c1-10(2)13-6-14(11(3)4)18(23)15(7-13)19(24)25-9-17(22)16(8-20)12(5)21/h6-7,10-11,16,21,23H,9H2,1-5H3/b21-12+/t16-/m0/s1
InChIKeyPOSZWIYCDITAMA-GKXUUXLPSA-N
MW344.41 g/mol
LogP3.54
Rot. Bonds7

About [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 7983461) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
PubChem CID7983461
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O
InChIInChI=1S/C19H24N2O4/c1-10(2)13-6-14(11(3)4)18(23)15(7-13)19(24)25-9-17(22)16(8-20)12(5)21/h6-7,10-11,16,21,23H,9H2,1-5H3/b21-12+/t16-/m0/s1
InChIKeyPOSZWIYCDITAMA-GKXUUXLPSA-N
XLogP3.54
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
CID 7826639
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
[2-(2-methylpropylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531108
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8828538
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 7983461) is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The InChIKey is POSZWIYCDITAMA-GKXUUXLPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-10(2)13-6-14(11(3)4)18(23)15(7-13)19(24)25-9-17(22)16(8-20)12(5)21/h6-7,10-11,16,21,23H,9H2,1-5H3/b21-12+/t16-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 344.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 7983461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).