(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H22BrNO4 — CID 2761850

IUPAC(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyVQWRXYZZPMLJRL-QGZVFWFLSA-N
MW384.27 g/mol
LogP3.85
Rot. Bonds3

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

(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 2761850) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID2761850
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyVQWRXYZZPMLJRL-QGZVFWFLSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 2761850) is (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VQWRXYZZPMLJRL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2761850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).