1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one

C17H28N2O2 — CID 126422608

IUPAC1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
SMILESC=C[C@@](C)(CC)C(=O)N1CCC[C@H](N2CCCC2=O)CC1
InChIInChI=1S/C17H28N2O2/c1-4-17(3,5-2)16(21)18-11-6-8-14(10-13-18)19-12-7-9-15(19)20/h4,14H,1,5-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyGEVNOCOUMNPJIC-YOEHRIQHSA-N
MW292.42 g/mol
LogP2.59
Rot. Bonds4

About 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one

1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one (PubChem CID 126422608) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
PubChem CID126422608
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
SMILESC=C[C@@](C)(CC)C(=O)N1CCC[C@H](N2CCCC2=O)CC1
InChIInChI=1S/C17H28N2O2/c1-4-17(3,5-2)16(21)18-11-6-8-14(10-13-18)19-12-7-9-15(19)20/h4,14H,1,5-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyGEVNOCOUMNPJIC-YOEHRIQHSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422605
1-[(4R)-1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422606
1-[(4S)-1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422607
1-[1-(2-Ethyl-2-methylbut-3-enoyl)azepan-4-yl]pyrrolidin-2-one
CID 126815255
Tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate
CID 168683489
1-[4-(Azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one
CID 168685215
1-[3-(Azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one
CID 168685223

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one (CID 126422608) is 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one is C=C[C@@](C)(CC)C(=O)N1CCC[C@H](N2CCCC2=O)CC1.
What is the InChIKey of 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one?
The InChIKey is GEVNOCOUMNPJIC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-17(3,5-2)16(21)18-11-6-8-14(10-13-18)19-12-7-9-15(19)20/h4,14H,1,5-13H2,2-3H3/t14-,17-/m0/s1.
What are the key properties of 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one?
1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126422608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).