(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride

C16H25ClN2O2 — CID 120786767

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11(2)13-5-3-12(4-6-13)10-18-16(19)15-8-7-14(9-17)20-15;/h3-6,11,14-15H,7-10,17H2,1-2H3,(H,18,19);1H/t14-,15+;/m1./s1
InChIKeyYAFOSRZEMJGZLB-LIOBNPLQSA-N
MW312.84 g/mol
LogP2.35
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786767) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786767
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11(2)13-5-3-12(4-6-13)10-18-16(19)15-8-7-14(9-17)20-15;/h3-6,11,14-15H,7-10,17H2,1-2H3,(H,18,19);1H/t14-,15+;/m1./s1
InChIKeyYAFOSRZEMJGZLB-LIOBNPLQSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120797858
(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120799868
(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798039
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
CID 120782563
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
CID 120784713
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120786767) is (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride is CC(C)c1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YAFOSRZEMJGZLB-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-11(2)13-5-3-12(4-6-13)10-18-16(19)15-8-7-14(9-17)20-15;/h3-6,11,14-15H,7-10,17H2,1-2H3,(H,18,19);1H/t14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.35, 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-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).