(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C16H22BrNO4 — CID 70262150

IUPAC(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC=CC=C2Br)C1
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyGWHAFDFLQMOCIV-GLXQMMQGSA-N
MW372.26 g/mol
LogP3.41
Rot. Bonds2

About (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 70262150) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID70262150
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC=CC=C2Br)C1
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyGWHAFDFLQMOCIV-GLXQMMQGSA-N
XLogP3.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 70262150) is (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC=CC=C2Br)C1.
What is the InChIKey of (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GWHAFDFLQMOCIV-GLXQMMQGSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70262150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).