(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride

C16H25ClN2O2 — CID 120794703

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cccc(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11-4-3-5-13(8-11)12(2)10-18-16(19)15-7-6-14(9-17)20-15;/h3-5,8,12,14-15H,6-7,9-10,17H2,1-2H3,(H,18,19);1H/t12?,14-,15+;/m1./s1
InChIKeyIGGMPBJMNSLIQB-ZLADKUJESA-N
MW312.84 g/mol
LogP2.14
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120794703) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120794703
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cccc(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11-4-3-5-13(8-11)12(2)10-18-16(19)15-7-6-14(9-17)20-15;/h3-5,8,12,14-15H,6-7,9-10,17H2,1-2H3,(H,18,19);1H/t12?,14-,15+;/m1./s1
InChIKeyIGGMPBJMNSLIQB-ZLADKUJESA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide
CID 120795396
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(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
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120796996
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794223
(2S,5R)-5-(aminomethyl)-N-(2,3-diphenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120794963
2-hydroxy-N-[2-(3-methylphenyl)propyl]cyclopentane-1-carboxamide
CID 110015933
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798775

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride (CID 120794703) is (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride is Cc1cccc(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is IGGMPBJMNSLIQB-ZLADKUJESA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-11-4-3-5-13(8-11)12(2)10-18-16(19)15-7-6-14(9-17)20-15;/h3-5,8,12,14-15H,6-7,9-10,17H2,1-2H3,(H,18,19);1H/t12?,14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).