ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate

C23H30N2O4 — CID 55759244

IUPACethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H30N2O4/c1-2-29-21(26)15-12-17-10-13-19(14-11-17)24-22(27)20-9-6-16-25(20)23(28)18-7-4-3-5-8-18/h10-15,18,20H,2-9,16H2,1H3,(H,24,27)
InChIKeyPCOXKXYUUDQAFA-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate

ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 55759244) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID55759244
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H30N2O4/c1-2-29-21(26)15-12-17-10-13-19(14-11-17)24-22(27)20-9-6-16-25(20)23(28)18-7-4-3-5-8-18/h10-15,18,20H,2-9,16H2,1H3,(H,24,27)
InChIKeyPCOXKXYUUDQAFA-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 74463175
ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
CID 91291914
(2S)-1-(2-methoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91589177
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 27902692
(2S)-1-[2-(3-methylphenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768846
1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide
CID 55947181
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
(2S)-1-(cyclohexanecarbonyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51951158
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
CID 47040227
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
N-(4-anilinophenyl)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxamide
CID 166197699

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (CID 55759244) is ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is PCOXKXYUUDQAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-2-29-21(26)15-12-17-10-13-19(14-11-17)24-22(27)20-9-6-16-25(20)23(28)18-7-4-3-5-8-18/h10-15,18,20H,2-9,16H2,1H3,(H,24,27).
What are the key properties of ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 398.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55759244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).