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

C23H30N2O5 — CID 160986862

IUPAC(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO4.C9H13NO/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/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t9-,11?;7-/m00/s1
InChIKeyTUBZDSCNOIMZLC-BSMVFHCASA-N
MW414.50 g/mol
LogP3.40
Rot. Bonds6

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

(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 160986862) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID160986862
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO4.C9H13NO/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/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t9-,11?;7-/m00/s1
InChIKeyTUBZDSCNOIMZLC-BSMVFHCASA-N
XLogP3.40
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
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-(4-Ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 5038463
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 160986862) is (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is TUBZDSCNOIMZLC-BSMVFHCASA-N. The full InChI is InChI=1S/C14H17NO4.C9H13NO/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/h3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t9-,11?;7-/m00/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160986862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).