(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C19H28N2O5 — CID 56747612

IUPAC(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCOC)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O5/c1-5-19(18(23)24)12-15(17(22)20-10-11-25-3)16(21(19)2)13-6-8-14(26-4)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
InChIKeyYPXCLRVDWQANMU-BXWFABGCSA-N
MW364.44 g/mol
LogP1.68
Rot. Bonds8

About (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56747612) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56747612
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCOC)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O5/c1-5-19(18(23)24)12-15(17(22)20-10-11-25-3)16(21(19)2)13-6-8-14(26-4)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
InChIKeyYPXCLRVDWQANMU-BXWFABGCSA-N
XLogP1.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56747612) is (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCCOC)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YPXCLRVDWQANMU-BXWFABGCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-19(18(23)24)12-15(17(22)20-10-11-25-3)16(21(19)2)13-6-8-14(26-4)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).