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

C17H27ClN2O3 — CID 120795625

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCCCOc1cc(C)ccc1CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-3-8-21-16-9-12(2)4-5-13(16)11-19-17(20)15-7-6-14(10-18)22-15;/h4-5,9,14-15H,3,6-8,10-11,18H2,1-2H3,(H,19,20);1H/t14-,15+;/m1./s1
InChIKeyKZDVLAMTXOGFFM-LIOBNPLQSA-N
MW342.87 g/mol
LogP2.33
Rot. Bonds7

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

(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120795625) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120795625
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCCCOc1cc(C)ccc1CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-3-8-21-16-9-12(2)4-5-13(16)11-19-17(20)15-7-6-14(10-18)22-15;/h4-5,9,14-15H,3,6-8,10-11,18H2,1-2H3,(H,19,20);1H/t14-,15+;/m1./s1
InChIKeyKZDVLAMTXOGFFM-LIOBNPLQSA-N
XLogP2.33
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
CID 120795614
(2S,5R)-5-(aminomethyl)-N-(4-methyl-2-propoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120787723
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
CID 120799112
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120801274
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-(2-propoxyphenyl)oxolane-2-carboxamide
CID 120783910
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120795625) is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride is CCCOc1cc(C)ccc1CNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is KZDVLAMTXOGFFM-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-3-8-21-16-9-12(2)4-5-13(16)11-19-17(20)15-7-6-14(10-18)22-15;/h4-5,9,14-15H,3,6-8,10-11,18H2,1-2H3,(H,19,20);1H/t14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.33, 7 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-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).