1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone

C12H21N3O2 — CID 55002826

IUPAC1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C12H21N3O2/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11/h11,13H,2-9H2,1H3/t11-/m0/s1
InChIKeyABCHMSGSCGGNOM-NSHDSACASA-N
MW239.32 g/mol
LogP-0.18
Rot. Bonds1

About 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 55002826) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID55002826
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C12H21N3O2/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11/h11,13H,2-9H2,1H3/t11-/m0/s1
InChIKeyABCHMSGSCGGNOM-NSHDSACASA-N
XLogP-0.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297843
1-[4-(4-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 114423833
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
(4-tert-butylpiperazin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103814108
(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61430596
1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
CID 61154711
(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103797741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 55002826) is 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ABCHMSGSCGGNOM-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11/h11,13H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 239.32 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55002826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).