(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

C20H20BrNO4 — CID 156766650

IUPAC(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@H]1C[C@H](Cc2ccccc2Br)CN1C(=O)O
InChIInChI=1S/C20H20BrNO4/c21-17-9-5-4-8-16(17)10-15-11-18(22(12-15)20(24)25)19(23)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m0/s1
InChIKeyHOUIILGVJAZNLT-MAUKXSAKSA-N
MW418.29 g/mol
LogP4.10
Rot. Bonds5

About (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 156766650) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID156766650
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@H]1C[C@H](Cc2ccccc2Br)CN1C(=O)O
InChIInChI=1S/C20H20BrNO4/c21-17-9-5-4-8-16(17)10-15-11-18(22(12-15)20(24)25)19(23)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m0/s1
InChIKeyHOUIILGVJAZNLT-MAUKXSAKSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (CID 156766650) is (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is O=C(OCc1ccccc1)[C@H]1C[C@H](Cc2ccccc2Br)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is HOUIILGVJAZNLT-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H20BrNO4/c21-17-9-5-4-8-16(17)10-15-11-18(22(12-15)20(24)25)19(23)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m0/s1.
What are the key properties of (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
(2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 418.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(2-bromophenyl)methyl]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).