[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate

C20H25N3O6 — CID 7961340

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C20H25N3O6/c1-4-27-20(26)22-18(24)12-29-19(25)16(10-21)9-15-8-13(2)23(14(15)3)11-17-6-5-7-28-17/h8-9,17H,4-7,11-12H2,1-3H3,(H,22,24,26)/b16-9+/t17-/m0/s1
InChIKeyMOJVHKYPXRCQEW-NDCSFFLDSA-N
MW403.44 g/mol
LogP2.01
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate

[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate (PubChem CID 7961340) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
PubChem CID7961340
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C20H25N3O6/c1-4-27-20(26)22-18(24)12-29-19(25)16(10-21)9-15-8-13(2)23(14(15)3)11-17-6-5-7-28-17/h8-9,17H,4-7,11-12H2,1-3H3,(H,22,24,26)/b16-9+/t17-/m0/s1
InChIKeyMOJVHKYPXRCQEW-NDCSFFLDSA-N
XLogP2.01
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 11919621
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24518696
2-(4-fluorophenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961284
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate (CID 7961340) is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate is CCOC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The InChIKey is MOJVHKYPXRCQEW-NDCSFFLDSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-4-27-20(26)22-18(24)12-29-19(25)16(10-21)9-15-8-13(2)23(14(15)3)11-17-6-5-7-28-17/h8-9,17H,4-7,11-12H2,1-3H3,(H,22,24,26)/b16-9+/t17-/m0/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate has a molecular weight of 403.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7961340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).