(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide

C17H27N3O3 — CID 120796996

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)c1
InChIInChI=1S/C17H27N3O3/c1-20(2)15(12-5-4-6-13(9-12)22-3)11-19-17(21)16-8-7-14(10-18)23-16/h4-6,9,14-16H,7-8,10-11,18H2,1-3H3,(H,19,21)/t14-,15?,16+/m1/s1
InChIKeyPZZJJMKMDWMCFY-TUOGLVOQSA-N
MW321.42 g/mol
LogP0.92
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide (PubChem CID 120796996) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
PubChem CID120796996
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)c1
InChIInChI=1S/C17H27N3O3/c1-20(2)15(12-5-4-6-13(9-12)22-3)11-19-17(21)16-8-7-14(10-18)23-16/h4-6,9,14-16H,7-8,10-11,18H2,1-3H3,(H,19,21)/t14-,15?,16+/m1/s1
InChIKeyPZZJJMKMDWMCFY-TUOGLVOQSA-N
XLogP0.92
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]morpholine-2-carboxamide;dihydrochloride
CID 119831068
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
(2S,4S)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120631312
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
(2R)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119830989
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
2-cyclopentyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 51186688
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide (CID 120796996) is (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide is COc1cccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The InChIKey is PZZJJMKMDWMCFY-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-20(2)15(12-5-4-6-13(9-12)22-3)11-19-17(21)16-8-7-14(10-18)23-16/h4-6,9,14-16H,7-8,10-11,18H2,1-3H3,(H,19,21)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120796996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).