(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid

C17H23BrN2O4 — CID 118873001

IUPAC(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NCc2ccc(Br)cc2)C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C17H23BrN2O4/c1-16(2,3)17(8-13(21)10-20(17)15(23)24)14(22)19-9-11-4-6-12(18)7-5-11/h4-7,13,21H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t13-,17-/m1/s1
InChIKeyHXGMWGNWKAOFIU-CXAGYDPISA-N
MW399.29 g/mol
LogP2.59
Rot. Bonds3

About (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 118873001) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID118873001
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NCc2ccc(Br)cc2)C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C17H23BrN2O4/c1-16(2,3)17(8-13(21)10-20(17)15(23)24)14(22)19-9-11-4-6-12(18)7-5-11/h4-7,13,21H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t13-,17-/m1/s1
InChIKeyHXGMWGNWKAOFIU-CXAGYDPISA-N
XLogP2.59
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid (CID 118873001) is (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)NCc2ccc(Br)cc2)C[C@@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is HXGMWGNWKAOFIU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-16(2,3)17(8-13(21)10-20(17)15(23)24)14(22)19-9-11-4-6-12(18)7-5-11/h4-7,13,21H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 399.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118873001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).