N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide

C16H27N3O3 — CID 89273202

IUPACN-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCCC1
InChIInChI=1S/C16H27N3O3/c1-12(2)14(18(4)15(21)10-17-11-20)9-13(3)16(22)19-7-5-6-8-19/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20)/b13-9+/t14-/m1/s1
InChIKeyXYUAKGNNSXUPTP-KADHNRKRSA-N
MW309.41 g/mol
LogP0.78
Rot. Bonds7

About N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273202) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273202
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC NameN-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCCC1
InChIInChI=1S/C16H27N3O3/c1-12(2)14(18(4)15(21)10-17-11-20)9-13(3)16(22)19-7-5-6-8-19/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20)/b13-9+/t14-/m1/s1
InChIKeyXYUAKGNNSXUPTP-KADHNRKRSA-N
XLogP0.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273202) is N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCCC1.
What is the InChIKey of N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is XYUAKGNNSXUPTP-KADHNRKRSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-12(2)14(18(4)15(21)10-17-11-20)9-13(3)16(22)19-7-5-6-8-19/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20)/b13-9+/t14-/m1/s1.
What are the key properties of N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 309.41 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).