4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid

C18H22BrNO6 — CID 174241690

IUPAC4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2Br)(C(=O)O)CC1C(=O)O
InChIInChI=1S/C18H22BrNO6/c1-17(2,3)26-16(25)20-10-18(15(23)24,9-13(20)14(21)22)8-11-6-4-5-7-12(11)19/h4-7,13H,8-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCEPFGRPMEFCVON-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.16
Rot. Bonds4

About 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid

4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 174241690) has the molecular formula C18H22BrNO6 and a molecular weight of 428.28 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID174241690
Molecular FormulaC18H22BrNO6
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Name4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2Br)(C(=O)O)CC1C(=O)O
InChIInChI=1S/C18H22BrNO6/c1-17(2,3)26-16(25)20-10-18(15(23)24,9-13(20)14(21)22)8-11-6-4-5-7-12(11)19/h4-7,13H,8-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCEPFGRPMEFCVON-UHFFFAOYSA-N
XLogP3.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic 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

(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102385880
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
CID 171733457
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid (CID 174241690) is 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2ccccc2Br)(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is CEPFGRPMEFCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO6/c1-17(2,3)26-16(25)20-10-18(15(23)24,9-13(20)14(21)22)8-11-6-4-5-7-12(11)19/h4-7,13H,8-10H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid?
4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 174241690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).