(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H21BrN2O5 — CID 68587928

IUPAC(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ncccc2Br)C[C@@]1(C)C(=O)O
InChIInChI=1S/C16H21BrN2O5/c1-15(2,3)24-14(22)19-9-10(8-16(19,4)13(20)21)23-12-11(17)6-5-7-18-12/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-,16+/m1/s1
InChIKeyJUUSTABMQUGIKE-HWPZZCPQSA-N
MW401.26 g/mol
LogP3.08
Rot. Bonds3

About (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 68587928) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID68587928
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ncccc2Br)C[C@@]1(C)C(=O)O
InChIInChI=1S/C16H21BrN2O5/c1-15(2,3)24-14(22)19-9-10(8-16(19,4)13(20)21)23-12-11(17)6-5-7-18-12/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-,16+/m1/s1
InChIKeyJUUSTABMQUGIKE-HWPZZCPQSA-N
XLogP3.08
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 68587928) is (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2ncccc2Br)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JUUSTABMQUGIKE-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-15(2,3)24-14(22)19-9-10(8-16(19,4)13(20)21)23-12-11(17)6-5-7-18-12/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68587928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).