(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid

C22H26N2O4 — CID 122120685

IUPAC(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C(c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(28-3)18(11-14)23-21(25)20(16-7-5-4-6-8-16)24-12-15(2)17(13-24)22(26)27/h4-11,15,17,20H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15-,17-,20?/m1/s1
InChIKeyHAZQACMXIDMQMG-LSOHHRALSA-N
MW382.46 g/mol
LogP3.34
Rot. Bonds6

About (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120685) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120685
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C(c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(28-3)18(11-14)23-21(25)20(16-7-5-4-6-8-16)24-12-15(2)17(13-24)22(26)27/h4-11,15,17,20H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15-,17-,20?/m1/s1
InChIKeyHAZQACMXIDMQMG-LSOHHRALSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
(2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 8726424
(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120648
N-(2-methoxy-5-methylphenyl)-2-(2-methylpiperidin-1-yl)-2-phenylacetamide
CID 3636513
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 41169147
cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019572
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55499047
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 18137919
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120685) is (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HAZQACMXIDMQMG-LSOHHRALSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-9-10-19(28-3)18(11-14)23-21(25)20(16-7-5-4-6-8-16)24-12-15(2)17(13-24)22(26)27/h4-11,15,17,20H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15-,17-,20?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).