(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C25H36N2O6 — CID 11155412

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@@H](C2=COCO2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H36N2O6/c1-4-6-12-26(13-7-5-2)22(28)15-27-14-20(21-16-32-17-33-21)23(25(29)30)24(27)18-8-10-19(31-3)11-9-18/h8-11,16,20,23-24H,4-7,12-15,17H2,1-3H3,(H,29,30)/t20-,23+,24-/m0/s1
InChIKeyDIQDQRZZZAIBNG-ZTCOLXNVSA-N
MW460.57 g/mol
LogP3.64
Rot. Bonds12

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 11155412) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID11155412
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@@H](C2=COCO2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H36N2O6/c1-4-6-12-26(13-7-5-2)22(28)15-27-14-20(21-16-32-17-33-21)23(25(29)30)24(27)18-8-10-19(31-3)11-9-18/h8-11,16,20,23-24H,4-7,12-15,17H2,1-3H3,(H,29,30)/t20-,23+,24-/m0/s1
InChIKeyDIQDQRZZZAIBNG-ZTCOLXNVSA-N
XLogP3.64
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637
4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69142293
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309
1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142751983
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 11155412) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@@H](C2=COCO2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DIQDQRZZZAIBNG-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-4-6-12-26(13-7-5-2)22(28)15-27-14-20(21-16-32-17-33-21)23(25(29)30)24(27)18-8-10-19(31-3)11-9-18/h8-11,16,20,23-24H,4-7,12-15,17H2,1-3H3,(H,29,30)/t20-,23+,24-/m0/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11155412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).