(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C19H28N2O4 — CID 95763719

IUPAC(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1cccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCN(C)C(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-5-25-15-8-6-7-14(11-15)18-16(19(23)24)12-17(22)21(18)10-9-20(4)13(2)3/h6-8,11,13,16,18H,5,9-10,12H2,1-4H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyXYBUWRJMBRYEEP-FUHWJXTLSA-N
MW348.44 g/mol
LogP2.40
Rot. Bonds8

About (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95763719) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95763719
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1cccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCN(C)C(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-5-25-15-8-6-7-14(11-15)18-16(19(23)24)12-17(22)21(18)10-9-20(4)13(2)3/h6-8,11,13,16,18H,5,9-10,12H2,1-4H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyXYBUWRJMBRYEEP-FUHWJXTLSA-N
XLogP2.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95763719) is (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid is CCOc1cccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCN(C)C(C)C)c1.
What is the InChIKey of (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XYBUWRJMBRYEEP-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-25-15-8-6-7-14(11-15)18-16(19(23)24)12-17(22)21(18)10-9-20(4)13(2)3/h6-8,11,13,16,18H,5,9-10,12H2,1-4H3,(H,23,24)/t16-,18+/m0/s1.
What are the key properties of (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-ethoxyphenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95763719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).