(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

C21H31N3O4 — CID 56746538

IUPAC(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCN(C)CC2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H31N3O4/c1-5-21(20(26)27)14-17(19(25)24-12-10-22(2)11-13-24)18(23(21)3)15-6-8-16(28-4)9-7-15/h6-9,17-18H,5,10-14H2,1-4H3,(H,26,27)/t17-,18-,21-/m0/s1
InChIKeyGVOFJYDDRZYTRR-WFXMLNOXSA-N
MW389.50 g/mol
LogP1.70
Rot. Bonds5

About (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 56746538) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID56746538
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCN(C)CC2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H31N3O4/c1-5-21(20(26)27)14-17(19(25)24-12-10-22(2)11-13-24)18(23(21)3)15-6-8-16(28-4)9-7-15/h6-9,17-18H,5,10-14H2,1-4H3,(H,26,27)/t17-,18-,21-/m0/s1
InChIKeyGVOFJYDDRZYTRR-WFXMLNOXSA-N
XLogP1.70
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 56746538) is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCN(C)CC2)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GVOFJYDDRZYTRR-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-21(20(26)27)14-17(19(25)24-12-10-22(2)11-13-24)18(23(21)3)15-6-8-16(28-4)9-7-15/h6-9,17-18H,5,10-14H2,1-4H3,(H,26,27)/t17-,18-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).