[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate

C16H18N2O4 — CID 7840205

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C16H18N2O4/c1-11-4-3-5-13(8-11)21-7-6-16(20)22-10-15(19)14(9-17)12(2)18/h3-5,8,14,18H,6-7,10H2,1-2H3/b18-12+/t14-/m0/s1
InChIKeyQWOZMSSFUIEIPM-QCUKBLKESA-N
MW302.33 g/mol
LogP2.06
Rot. Bonds8

About [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate (PubChem CID 7840205) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
PubChem CID7840205
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C16H18N2O4/c1-11-4-3-5-13(8-11)21-7-6-16(20)22-10-15(19)14(9-17)12(2)18/h3-5,8,14,18H,6-7,10H2,1-2H3/b18-12+/t14-/m0/s1
InChIKeyQWOZMSSFUIEIPM-QCUKBLKESA-N
XLogP2.06
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate
CID 7880284
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7542484
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate (CID 7840205) is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CCOc1cccc(C)c1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is QWOZMSSFUIEIPM-QCUKBLKESA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-4-3-5-13(8-11)21-7-6-16(20)22-10-15(19)14(9-17)12(2)18/h3-5,8,14,18H,6-7,10H2,1-2H3/b18-12+/t14-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 302.33 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 7840205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).