(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride

C15H23ClN2O3S — CID 120795105

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
SMILESCS(=O)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-21(19)10-13(11-5-3-2-4-6-11)17-15(18)14-8-7-12(9-16)20-14;/h2-6,12-14H,7-10,16H2,1H3,(H,17,18);1H/t12-,13?,14+,21?;/m1./s1
InChIKeyLWZDJUYIBZCQGO-JVDSSZHFSA-N
MW346.88 g/mol
LogP1.15
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120795105) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120795105
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
SMILESCS(=O)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-21(19)10-13(11-5-3-2-4-6-11)17-15(18)14-8-7-12(9-16)20-14;/h2-6,12-14H,7-10,16H2,1H3,(H,17,18);1H/t12-,13?,14+,21?;/m1./s1
InChIKeyLWZDJUYIBZCQGO-JVDSSZHFSA-N
XLogP1.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120790575
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120791253
(2S,5R)-5-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]oxolane-2-carboxamide
CID 120787050
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124733187
N-(2-amino-1-phenylethyl)-5-methyloxolane-2-carboxamide
CID 81327038
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 120794616

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride (CID 120795105) is (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride is CS(=O)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is LWZDJUYIBZCQGO-JVDSSZHFSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-21(19)10-13(11-5-3-2-4-6-11)17-15(18)14-8-7-12(9-16)20-14;/h2-6,12-14H,7-10,16H2,1H3,(H,17,18);1H/t12-,13?,14+,21?;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).