(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride

C13H19ClN2O2S — CID 120782725

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
SMILESCSc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-18-11-4-2-3-9(7-11)15-13(16)12-6-5-10(8-14)17-12;/h2-4,7,10,12H,5-6,8,14H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1
InChIKeyGOPDXTJRFPDMSN-IYJPBCIQSA-N
MW302.83 g/mol
LogP2.28
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120782725) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120782725
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
SMILESCSc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-18-11-4-2-3-9(7-11)15-13(16)12-6-5-10(8-14)17-12;/h2-4,7,10,12H,5-6,8,14H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1
InChIKeyGOPDXTJRFPDMSN-IYJPBCIQSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
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(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120800987
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
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(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]oxolane-2-carboxamide
CID 120786642
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride (CID 120782725) is (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride is CSc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is GOPDXTJRFPDMSN-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c1-18-11-4-2-3-9(7-11)15-13(16)12-6-5-10(8-14)17-12;/h2-4,7,10,12H,5-6,8,14H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 2.28, 4 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-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120782725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).