(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride

C13H27ClN2O3 — CID 120793983

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C13H26N2O3.ClH/c1-13(2,3)6-9(16)8-15-12(17)11-5-4-10(7-14)18-11;/h9-11,16H,4-8,14H2,1-3H3,(H,15,17);1H/t9?,10-,11+;/m1./s1
InChIKeyCQQHJZGFIOVFRK-LLRQXEEASA-N
MW294.82 g/mol
LogP0.83
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120793983) has the molecular formula C13H27ClN2O3 and a molecular weight of 294.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120793983
Molecular FormulaC13H27ClN2O3
Molecular Weight294.82 g/mol
Exact Mass294.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C13H26N2O3.ClH/c1-13(2,3)6-9(16)8-15-12(17)11-5-4-10(7-14)18-11;/h9-11,16H,4-8,14H2,1-3H3,(H,15,17);1H/t9?,10-,11+;/m1./s1
InChIKeyCQQHJZGFIOVFRK-LLRQXEEASA-N
XLogP0.83
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxolane-2-carboxamide
CID 120794872
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
(2R)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide
CID 103850233
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
CID 120793223
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride
CID 120797665
5-(aminomethyl)-N-(2,2,3,3-tetrafluoropropyl)oxolane-2-carboxamide
CID 114169312
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride (CID 120793983) is (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride is CC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is CQQHJZGFIOVFRK-LLRQXEEASA-N. The full InChI is InChI=1S/C13H26N2O3.ClH/c1-13(2,3)6-9(16)8-15-12(17)11-5-4-10(7-14)18-11;/h9-11,16H,4-8,14H2,1-3H3,(H,15,17);1H/t9?,10-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 294.82 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120793983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).