(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

C22H31NO5 — CID 120979914

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(C)(C)C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-18-10-9-15(11-19(18)28-6-2)22(3,4)21(26)23-12-16(14-7-8-14)17(13-23)20(24)25/h9-11,14,16-17H,5-8,12-13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyWRNZBCFEKJQLJQ-SJORKVTESA-N
MW389.49 g/mol
LogP3.33
Rot. Bonds8

About (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979914) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120979914
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(C)(C)C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-18-10-9-15(11-19(18)28-6-2)22(3,4)21(26)23-12-16(14-7-8-14)17(13-23)20(24)25/h9-11,14,16-17H,5-8,12-13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyWRNZBCFEKJQLJQ-SJORKVTESA-N
XLogP3.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (CID 120979914) is (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(C(C)(C)C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WRNZBCFEKJQLJQ-SJORKVTESA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-27-18-10-9-15(11-19(18)28-6-2)22(3,4)21(26)23-12-16(14-7-8-14)17(13-23)20(24)25/h9-11,14,16-17H,5-8,12-13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 389.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).