1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

C13H24N2O2 — CID 78963692

IUPAC1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CC[C@H](O)C1
InChIInChI=1S/C13H24N2O2/c1-11(15-9-6-12(16)10-15)13(17)14-7-4-2-3-5-8-14/h11-12,16H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyYFAKZSXHYTXEER-KIYNQFGBSA-N
MW240.35 g/mol
LogP0.84
Rot. Bonds2

About 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 78963692) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID78963692
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CC[C@H](O)C1
InChIInChI=1S/C13H24N2O2/c1-11(15-9-6-12(16)10-15)13(17)14-7-4-2-3-5-8-14/h11-12,16H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyYFAKZSXHYTXEER-KIYNQFGBSA-N
XLogP0.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901
1-piperidin-1-yl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 134058372
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209
2-(3-aminopiperidin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 61297073
(2R)-2-(4-piperidin-1-ylpiperidin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 1439732
2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 134058373
2-[4-(hydroxymethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 60769000
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde
CID 62654386
N,N-dimethyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidine-4-carboxamide
CID 78788245
2-(4-amino-3-ethylpiperidin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 81459438
2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-ylpropan-1-one
CID 60638552

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 78963692) is 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CCCCCC1)N1CC[C@H](O)C1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is YFAKZSXHYTXEER-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(15-9-6-12(16)10-15)13(17)14-7-4-2-3-5-8-14/h11-12,16H,2-10H2,1H3/t11?,12-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 240.35 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 78963692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).