(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride

C12H25ClN2O3S — CID 120793223

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)S(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C12H24N2O3S.ClH/c1-12(2,3)18(16)7-6-14-11(15)10-5-4-9(8-13)17-10;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t9-,10+,18?;/m1./s1
InChIKeyBPUHJLPXOMQZAO-IZCPXRTISA-N
MW312.86 g/mol
LogP0.58
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120793223) has the molecular formula C12H25ClN2O3S and a molecular weight of 312.86 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120793223
Molecular FormulaC12H25ClN2O3S
Molecular Weight312.86 g/mol
Exact Mass312.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)S(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C12H24N2O3S.ClH/c1-12(2,3)18(16)7-6-14-11(15)10-5-4-9(8-13)17-10;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t9-,10+,18?;/m1./s1
InChIKeyBPUHJLPXOMQZAO-IZCPXRTISA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120785667
(2S,5R)-5-(aminomethyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]oxolane-2-carboxamide
CID 120801194
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylcyclohexyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793047
(2S,5R)-5-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxolane-2-carboxamide
CID 120790364
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799727

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride (CID 120793223) is (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride is CC(C)(C)S(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is BPUHJLPXOMQZAO-IZCPXRTISA-N. The full InChI is InChI=1S/C12H24N2O3S.ClH/c1-12(2,3)18(16)7-6-14-11(15)10-5-4-9(8-13)17-10;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t9-,10+,18?;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 312.86 g/mol, XLogP of 0.58, 5 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-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120793223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).