3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid

C20H29N3O4 — CID 121267060

IUPAC3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid
SMILESC=CC1CCCCNC1=O.C=CCNC(=CC(=O)O)C1CCN(C=C)C1=O
InChIInChI=1S/C12H16N2O3.C8H13NO/c1-3-6-13-10(8-11(15)16)9-5-7-14(4-2)12(9)17;1-2-7-5-3-4-6-9-8(7)10/h3-4,8-9,13H,1-2,5-7H2,(H,15,16);2,7H,1,3-6H2,(H,9,10)
InChIKeyCTASUOSENRBUNP-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.81
Rot. Bonds7

About 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid

3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid (PubChem CID 121267060) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid
PubChem CID121267060
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid
SMILESC=CC1CCCCNC1=O.C=CCNC(=CC(=O)O)C1CCN(C=C)C1=O
InChIInChI=1S/C12H16N2O3.C8H13NO/c1-3-6-13-10(8-11(15)16)9-5-7-14(4-2)12(9)17;1-2-7-5-3-4-6-9-8(7)10/h3-4,8-9,13H,1-2,5-7H2,(H,15,16);2,7H,1,3-6H2,(H,9,10)
InChIKeyCTASUOSENRBUNP-UHFFFAOYSA-N
XLogP1.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid?
The IUPAC name of 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid (CID 121267060) is 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid.
What is the SMILES notation for 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid?
The canonical SMILES for 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid is C=CC1CCCCNC1=O.C=CCNC(=CC(=O)O)C1CCN(C=C)C1=O.
What is the InChIKey of 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid?
The InChIKey is CTASUOSENRBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C8H13NO/c1-3-6-13-10(8-11(15)16)9-5-7-14(4-2)12(9)17;1-2-7-5-3-4-6-9-8(7)10/h3-4,8-9,13H,1-2,5-7H2,(H,15,16);2,7H,1,3-6H2,(H,9,10).
What are the key properties of 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid?
3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylazepan-2-one;3-(1-ethenyl-2-oxopyrrolidin-3-yl)-3-(prop-2-enylamino)prop-2-enoic acid is sourced from PubChem (CID 121267060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).