(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid

C28H38N2O9 — CID 162150105

IUPAC(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid
SMILESCC(CC(=O)O)C(=O)O.COc1ccc([C@@H](C)N)cc1.COc1ccc([C@@H](C)N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO4.C9H13NO.C5H8O4/c1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8;1-3(5(8)9)2-4(6)7/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9)/t9-,11?;7-;/m11./s1
InChIKeyZLBZMQUMHVVKOY-QVPLPMNUSA-N
MW546.62 g/mol
LogP3.59
Rot. Bonds9

About (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid

(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid (PubChem CID 162150105) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid.

Molecular Properties

Compound Name(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid
PubChem CID162150105
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Name(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid
SMILESCC(CC(=O)O)C(=O)O.COc1ccc([C@@H](C)N)cc1.COc1ccc([C@@H](C)N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO4.C9H13NO.C5H8O4/c1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8;1-3(5(8)9)2-4(6)7/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9)/t9-,11?;7-;/m11./s1
InChIKeyZLBZMQUMHVVKOY-QVPLPMNUSA-N
XLogP3.59
TPSA176.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-cyclopentyl-N-(4-methoxybenzyl)-5-oxopyrrolidine-3-carboxamide
CID 4662679
6-{[(4-Methoxybenzyl)amino]carbonyl}-4-methylcyclohex-3-ene-1-carboxylic acid
CID 22331392
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
1-[2-(4-Methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2959483
3-[(Phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4178029
3-[(Cyclohexylcarbonyl)amino]-3-(4-isopropoxyphenyl)propanoic acid
CID 3238267
4-[4-Acetylamino-4-(4-methoxy-phenyl)-piperidin-1-yl]-4-oxo-butyric acid
CID 650485
N-(3-methoxybenzyl)-1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carboxamide
CID 3238667
N-{3-[butyl(methyl)amino]propyl}-1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carboxamide
CID 3239400
(2R,3R,4S)-4-(3,4-Difluoro-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10575356
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(3,4-difluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10649122

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid?
The IUPAC name of (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid (CID 162150105) is (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid.
What is the SMILES notation for (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid?
The canonical SMILES for (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid is CC(CC(=O)O)C(=O)O.COc1ccc([C@@H](C)N)cc1.COc1ccc([C@@H](C)N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid?
The InChIKey is ZLBZMQUMHVVKOY-QVPLPMNUSA-N. The full InChI is InChI=1S/C14H17NO4.C9H13NO.C5H8O4/c1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8;1-3(5(8)9)2-4(6)7/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9)/t9-,11?;7-;/m11./s1.
What are the key properties of (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid?
(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid has a molecular weight of 546.62 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid is sourced from PubChem (CID 162150105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).