[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C12H23N3O4S — CID 120785954

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1
InChIInChI=1S/C12H23N3O4S/c1-2-20(17,18)15-7-5-14(6-8-15)12(16)11-4-3-10(9-13)19-11/h10-11H,2-9,13H2,1H3/t10-,11+/m1/s1
InChIKeySPQWBGFBUOSRJX-MNOVXSKESA-N
MW305.40 g/mol
LogP-1.01
Rot. Bonds4

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 120785954) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID120785954
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1
InChIInChI=1S/C12H23N3O4S/c1-2-20(17,18)15-7-5-14(6-8-15)12(16)11-4-3-10(9-13)19-11/h10-11H,2-9,13H2,1H3/t10-,11+/m1/s1
InChIKeySPQWBGFBUOSRJX-MNOVXSKESA-N
XLogP-1.01
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 120795128
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120795127
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
CID 120799860
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 120782805
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 120791432
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 120783633
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 120797382
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 120797778
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3-ethylpyrrolidin-1-yl)methanone
CID 120796524
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 120785954) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SPQWBGFBUOSRJX-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-2-20(17,18)15-7-5-14(6-8-15)12(16)11-4-3-10(9-13)19-11/h10-11H,2-9,13H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 305.40 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 120785954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).