(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C21H30BrNO5 — CID 98006928

IUPAC(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(O[C@@H]2C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C21H30BrNO5/c1-7-21(5,6)13-8-9-17(15(22)10-13)27-14-11-16(18(24)25)23(12-14)19(26)28-20(2,3)4/h8-10,14,16H,7,11-12H2,1-6H3,(H,24,25)/t14-,16-/m1/s1
InChIKeyJTIRYTSRVCOHJW-GDBMZVCRSA-N
MW456.38 g/mol
LogP4.98
Rot. Bonds5

About (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 98006928) has the molecular formula C21H30BrNO5 and a molecular weight of 456.38 g/mol. Its IUPAC name is (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID98006928
Molecular FormulaC21H30BrNO5
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(O[C@@H]2C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C21H30BrNO5/c1-7-21(5,6)13-8-9-17(15(22)10-13)27-14-11-16(18(24)25)23(12-14)19(26)28-20(2,3)4/h8-10,14,16H,7,11-12H2,1-6H3,(H,24,25)/t14-,16-/m1/s1
InChIKeyJTIRYTSRVCOHJW-GDBMZVCRSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(4-tert-butyl-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006868
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922
(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356
(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831326
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831377
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(2S,4S)-4-(2-butan-2-ylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831462
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 98006928) is (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCC(C)(C)c1ccc(O[C@@H]2C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c1.
What is the InChIKey of (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JTIRYTSRVCOHJW-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H30BrNO5/c1-7-21(5,6)13-8-9-17(15(22)10-13)27-14-11-16(18(24)25)23(12-14)19(26)28-20(2,3)4/h8-10,14,16H,7,11-12H2,1-6H3,(H,24,25)/t14-,16-/m1/s1.
What are the key properties of (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 456.38 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98006928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).