(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide

C20H32N2O3 — CID 120793736

IUPAC(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1ccc(CCN(CC(C)(C)C)C(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)14-22(19(23)18-10-9-17(13-21)25-18)12-11-15-5-7-16(24-4)8-6-15/h5-8,17-18H,9-14,21H2,1-4H3/t17-,18+/m1/s1
InChIKeyUZLBHZCRIYLHGK-MSOLQXFVSA-N
MW348.49 g/mol
LogP2.62
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide (PubChem CID 120793736) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
PubChem CID120793736
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1ccc(CCN(CC(C)(C)C)C(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)14-22(19(23)18-10-9-17(13-21)25-18)12-11-15-5-7-16(24-4)8-6-15/h5-8,17-18H,9-14,21H2,1-4H3/t17-,18+/m1/s1
InChIKeyUZLBHZCRIYLHGK-MSOLQXFVSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120633818
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119790202
(2S,5R)-5-(aminomethyl)-N-benzyl-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 120783698
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
N-(2-aminoethyl)-5-ethyl-N-(2-phenylethyl)oxolane-2-carboxamide
CID 120886926
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenyl)ethyl]-N-propyloxolane-2-carboxamide
CID 120793404
[5-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxolan-2-yl]methanamine
CID 62436799
3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 119135562
5-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 62299610
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide
CID 120783912
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
CID 120794534
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]oxolane-2-carboxamide
CID 120792152

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide (CID 120793736) is (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide is COc1ccc(CCN(CC(C)(C)C)C(=O)[C@@H]2CC[C@H](CN)O2)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The InChIKey is UZLBHZCRIYLHGK-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-20(2,3)14-22(19(23)18-10-9-17(13-21)25-18)12-11-15-5-7-16(24-4)8-6-15/h5-8,17-18H,9-14,21H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120793736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).