1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one

C18H31NO — CID 155231817

IUPAC1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1C(C)(CCCC)CCCC
InChIInChI=1S/C18H31NO/c1-5-8-13-18(4,14-9-6-2)16-12-10-15-19(16)17(20)11-7-3/h16H,5-6,8-10,12-15H2,1-4H3
InChIKeyCKORCUVVAGSKCD-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.39
Rot. Bonds7

About 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one

1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 155231817) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID155231817
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1C(C)(CCCC)CCCC
InChIInChI=1S/C18H31NO/c1-5-8-13-18(4,14-9-6-2)16-12-10-15-19(16)17(20)11-7-3/h16H,5-6,8-10,12-15H2,1-4H3
InChIKeyCKORCUVVAGSKCD-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
CID 166968902
1-but-2-ynoylpyrrolidine-2-carboxamide
CID 126990678
1-but-2-ynoyl-N-methylpyrrolidine-2-carboxamide
CID 154942807
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309
tert-butyl (2S)-2-tributylstannylpyrrolidine-1-carboxylate
CID 10972577
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide
CID 155955010
N,N-diethyl-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 71910820
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
6-(5-methyldodecan-5-yl)-2-(3-methylhexan-3-yl)thiazinane 1,1-dioxide
CID 139460148
tert-butyl 2-[butyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110415924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one (CID 155231817) is 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1C(C)(CCCC)CCCC.
What is the InChIKey of 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is CKORCUVVAGSKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-8-13-18(4,14-9-6-2)16-12-10-15-19(16)17(20)11-7-3/h16H,5-6,8-10,12-15H2,1-4H3.
What are the key properties of 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 277.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 155231817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).