(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride

C15H23ClN2O3 — CID 120786945

IUPAC(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCOCc1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-19-10-12-4-2-3-11(7-12)9-17-15(18)14-6-5-13(8-16)20-14;/h2-4,7,13-14H,5-6,8-10,16H2,1H3,(H,17,18);1H/t13-,14+;/m1./s1
InChIKeyIGIBDGYLVUOKDR-DFQHDRSWSA-N
MW314.81 g/mol
LogP1.38
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786945) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786945
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCOCc1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-19-10-12-4-2-3-11(7-12)9-17-15(18)14-6-5-13(8-16)20-14;/h2-4,7,13-14H,5-6,8-10,16H2,1H3,(H,17,18);1H/t13-,14+;/m1./s1
InChIKeyIGIBDGYLVUOKDR-DFQHDRSWSA-N
XLogP1.38
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 120789000
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 120799937
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
CID 120782563
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120786945) is (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is COCc1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is IGIBDGYLVUOKDR-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-19-10-12-4-2-3-11(7-12)9-17-15(18)14-6-5-13(8-16)20-14;/h2-4,7,13-14H,5-6,8-10,16H2,1H3,(H,17,18);1H/t13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.38, 6 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-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).