[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C19H20N2O5 — CID 7809400

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11,14,21H,9-10H2,1-3H3/b21-12+/t14-/m0/s1
InChIKeySYYXEQYCYIPKFT-OMBDHMDGSA-N
MW356.38 g/mol
LogP3.26
Rot. Bonds8

About [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7809400) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7809400
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11,14,21H,9-10H2,1-3H3/b21-12+/t14-/m0/s1
InChIKeySYYXEQYCYIPKFT-OMBDHMDGSA-N
XLogP3.26
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
CID 7937017
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312311
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312518
(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7250575
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 7809400) is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is SYYXEQYCYIPKFT-OMBDHMDGSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11,14,21H,9-10H2,1-3H3/b21-12+/t14-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7809400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).