(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C20H30N2O5 — CID 56741950

IUPAC(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCCO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H30N2O5/c1-5-20(19(25)26)13-16(18(24)21(2)11-6-12-23)17(22(20)3)14-7-9-15(27-4)10-8-14/h7-10,16-17,23H,5-6,11-13H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyKRGOAFOOWBYIEV-ZWOKBUDYSA-N
MW378.47 g/mol
LogP1.76
Rot. Bonds8

About (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56741950) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56741950
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCCO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H30N2O5/c1-5-20(19(25)26)13-16(18(24)21(2)11-6-12-23)17(22(20)3)14-7-9-15(27-4)10-8-14/h7-10,16-17,23H,5-6,11-13H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyKRGOAFOOWBYIEV-ZWOKBUDYSA-N
XLogP1.76
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56741950) is (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCCO)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KRGOAFOOWBYIEV-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-20(19(25)26)13-16(18(24)21(2)11-6-12-23)17(22(20)3)14-7-9-15(27-4)10-8-14/h7-10,16-17,23H,5-6,11-13H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-4-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 1.76, 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-[3-hydroxypropyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56741950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).