ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

C10H18ClN3O3S — CID 52995086

IUPACethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)C(C)C)o1.Cl
InChIInChI=1S/C10H17N3O3S.ClH/c1-4-15-7(14)5-17-10-13-12-9(16-10)8(11)6(2)3;/h6,8H,4-5,11H2,1-3H3;1H/t8-;/m0./s1
InChIKeyKEZMKUJDEBXRQF-QRPNPIFTSA-N
MW295.79 g/mol
LogP1.80
Rot. Bonds6

About ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (PubChem CID 52995086) has the molecular formula C10H18ClN3O3S and a molecular weight of 295.79 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
PubChem CID52995086
Molecular FormulaC10H18ClN3O3S
Molecular Weight295.79 g/mol
Exact Mass295.08
IUPAC Nameethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)C(C)C)o1.Cl
InChIInChI=1S/C10H17N3O3S.ClH/c1-4-15-7(14)5-17-10-13-12-9(16-10)8(11)6(2)3;/h6,8H,4-5,11H2,1-3H3;1H/t8-;/m0./s1
InChIKeyKEZMKUJDEBXRQF-QRPNPIFTSA-N
XLogP1.80
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (CID 52995086) is ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is CCOC(=O)CSc1nnc([C@@H](N)C(C)C)o1.Cl.
What is the InChIKey of ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is KEZMKUJDEBXRQF-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H17N3O3S.ClH/c1-4-15-7(14)5-17-10-13-12-9(16-10)8(11)6(2)3;/h6,8H,4-5,11H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 295.79 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 52995086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).