N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide

C16H24N2O2 — CID 146670863

IUPACN-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESC=C/C(=C\C=C(C)C)C(=O)N1CC[C@H](N(C)C(C)=O)C1
InChIInChI=1S/C16H24N2O2/c1-6-14(8-7-12(2)3)16(20)18-10-9-15(11-18)17(5)13(4)19/h6-8,15H,1,9-11H2,2-5H3/b14-8+/t15-/m0/s1
InChIKeyWQJGASFFZXVNKL-NHXNDTTKSA-N
MW276.38 g/mol
LogP2.14
Rot. Bonds4

About N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146670863) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID146670863
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESC=C/C(=C\C=C(C)C)C(=O)N1CC[C@H](N(C)C(C)=O)C1
InChIInChI=1S/C16H24N2O2/c1-6-14(8-7-12(2)3)16(20)18-10-9-15(11-18)17(5)13(4)19/h6-8,15H,1,9-11H2,2-5H3/b14-8+/t15-/m0/s1
InChIKeyWQJGASFFZXVNKL-NHXNDTTKSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146670863) is N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide is C=C/C(=C\C=C(C)C)C(=O)N1CC[C@H](N(C)C(C)=O)C1.
What is the InChIKey of N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is WQJGASFFZXVNKL-NHXNDTTKSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-6-14(8-7-12(2)3)16(20)18-10-9-15(11-18)17(5)13(4)19/h6-8,15H,1,9-11H2,2-5H3/b14-8+/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 276.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146670863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).