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

C27H34N2O4 — CID 74463175

IUPACethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2O4/c1-2-33-24(30)10-7-18-5-8-22(9-6-18)28-25(31)23-4-3-11-29(23)26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h5-10,19-21,23H,2-4,11-17H2,1H3,(H,28,31)
InChIKeyWQAULOIROCIWQI-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.41
Rot. Bonds6

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

ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 74463175) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID74463175
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nameethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2O4/c1-2-33-24(30)10-7-18-5-8-22(9-6-18)28-25(31)23-4-3-11-29(23)26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h5-10,19-21,23H,2-4,11-17H2,1H3,(H,28,31)
InChIKeyWQAULOIROCIWQI-UHFFFAOYSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.41
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-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
1-(adamantane-1-carbonyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 42906540
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91562361
(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 31508787
(2S)-1-(2-methoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91589177
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55531145
(2R)-1-(adamantane-1-carbonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51929068
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (CID 74463175) is ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is WQAULOIROCIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-2-33-24(30)10-7-18-5-8-22(9-6-18)28-25(31)23-4-3-11-29(23)26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h5-10,19-21,23H,2-4,11-17H2,1H3,(H,28,31).
What are the key properties of ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 450.58 g/mol, XLogP of 4.41, 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-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 74463175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).