1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one

C12H24N2O2 — CID 61409599

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1CO
InChIInChI=1S/C12H24N2O2/c1-10(2)13-7-3-6-12(16)14-8-4-5-11(14)9-15/h10-11,13,15H,3-9H2,1-2H3
InChIKeyZWDRYPYLAOKQMP-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.75
Rot. Bonds6

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one (PubChem CID 61409599) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
PubChem CID61409599
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1CO
InChIInChI=1S/C12H24N2O2/c1-10(2)13-7-3-6-12(16)14-8-4-5-11(14)9-15/h10-11,13,15H,3-9H2,1-2H3
InChIKeyZWDRYPYLAOKQMP-UHFFFAOYSA-N
XLogP0.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 61409975
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
1-(2-ethylpyrrolidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 60974351
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107218138
3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107217993
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
[1-[4-(propan-2-ylamino)butyl]pyrrolidin-2-yl]methanol
CID 115905715
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one (CID 61409599) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The InChIKey is ZWDRYPYLAOKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(2)13-7-3-6-12(16)14-8-4-5-11(14)9-15/h10-11,13,15H,3-9H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 61409599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).