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

C28H36F2N2O4 — CID 10649122

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36F2N2O4/c1-4-6-14-31(15-7-5-2)25(33)18-32-17-22(20-10-13-23(29)24(30)16-20)26(28(34)35)27(32)19-8-11-21(36-3)12-9-19/h8-13,16,22,26-27H,4-7,14-15,17-18H2,1-3H3,(H,34,35)/t22-,26-,27+/m1/s1
InChIKeyUQKPGHBTDBFHSZ-XCRWMPKNSA-N
MW502.60 g/mol
LogP5.24
Rot. Bonds12

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

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10649122) has the molecular formula C28H36F2N2O4 and a molecular weight of 502.60 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10649122
Molecular FormulaC28H36F2N2O4
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36F2N2O4/c1-4-6-14-31(15-7-5-2)25(33)18-32-17-22(20-10-13-23(29)24(30)16-20)26(28(34)35)27(32)19-8-11-21(36-3)12-9-19/h8-13,16,22,26-27H,4-7,14-15,17-18H2,1-3H3,(H,34,35)/t22-,26-,27+/m1/s1
InChIKeyUQKPGHBTDBFHSZ-XCRWMPKNSA-N
XLogP5.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10649122) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UQKPGHBTDBFHSZ-XCRWMPKNSA-N. The full InChI is InChI=1S/C28H36F2N2O4/c1-4-6-14-31(15-7-5-2)25(33)18-32-17-22(20-10-13-23(29)24(30)16-20)26(28(34)35)27(32)19-8-11-21(36-3)12-9-19/h8-13,16,22,26-27H,4-7,14-15,17-18H2,1-3H3,(H,34,35)/t22-,26-,27+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 502.60 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10649122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).