2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C12H23N3O2 — CID 107217718

IUPAC2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCNCC1)N1CCC[C@@H]1CO
InChIInChI=1S/C12H23N3O2/c16-10-11-3-1-7-15(11)12(17)9-14-6-2-4-13-5-8-14/h11,13,16H,1-10H2/t11-/m1/s1
InChIKeyBKAVKEFPCZUNAG-LLVKDONJSA-N
MW241.33 g/mol
LogP-0.74
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 107217718) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID107217718
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCNCC1)N1CCC[C@@H]1CO
InChIInChI=1S/C12H23N3O2/c16-10-11-3-1-7-15(11)12(17)9-14-6-2-4-13-5-8-14/h11,13,16H,1-10H2/t11-/m1/s1
InChIKeyBKAVKEFPCZUNAG-LLVKDONJSA-N
XLogP-0.74
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-piperazin-1-ylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371940
(2R)-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 78922997
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 107218090
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 107217877
2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102883320
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 107217718) is 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCNCC1)N1CCC[C@@H]1CO.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BKAVKEFPCZUNAG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23N3O2/c16-10-11-3-1-7-15(11)12(17)9-14-6-2-4-13-5-8-14/h11,13,16H,1-10H2/t11-/m1/s1.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 241.33 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 107217718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).