2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone

C11H21N3O3 — CID 106668995

IUPAC2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CC(O)C(O)C1
InChIInChI=1S/C11H21N3O3/c15-9-6-14(7-10(9)16)11(17)8-13-4-1-2-12-3-5-13/h9-10,12,15-16H,1-8H2
InChIKeyYPINAOQEBMLMLS-UHFFFAOYSA-N
MW243.31 g/mol
LogP-2.15
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone (PubChem CID 106668995) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
PubChem CID106668995
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CC(O)C(O)C1
InChIInChI=1S/C11H21N3O3/c15-9-6-14(7-10(9)16)11(17)8-13-4-1-2-12-3-5-13/h9-10,12,15-16H,1-8H2
InChIKeyYPINAOQEBMLMLS-UHFFFAOYSA-N
XLogP-2.15
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone (CID 106668995) is 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone is O=C(CN1CCCNCC1)N1CC(O)C(O)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The InChIKey is YPINAOQEBMLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c15-9-6-14(7-10(9)16)11(17)8-13-4-1-2-12-3-5-13/h9-10,12,15-16H,1-8H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone has a molecular weight of 243.31 g/mol, XLogP of -2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 106668995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).