(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid

C21H32N2O4 — CID 133133286

IUPAC(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](C(=O)N(C)CC(C)C)[C@@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H32N2O4/c1-7-21(20(25)26)12-17(19(24)22(4)13-14(2)3)18(23(21)5)15-8-10-16(27-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-/m1/s1
InChIKeyFFYXDNCYMYLSPQ-DBXWQHBBSA-N
MW376.50 g/mol
LogP3.04
Rot. Bonds7

About (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 133133286) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID133133286
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](C(=O)N(C)CC(C)C)[C@@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H32N2O4/c1-7-21(20(25)26)12-17(19(24)22(4)13-14(2)3)18(23(21)5)15-8-10-16(27-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-/m1/s1
InChIKeyFFYXDNCYMYLSPQ-DBXWQHBBSA-N
XLogP3.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 133133286) is (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid is CC[C@]1(C(=O)O)C[C@@H](C(=O)N(C)CC(C)C)[C@@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FFYXDNCYMYLSPQ-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-7-21(20(25)26)12-17(19(24)22(4)13-14(2)3)18(23(21)5)15-8-10-16(27-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-/m1/s1.
What are the key properties of (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133133286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).