1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate

C14H24BrNO4 — CID 86586305

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCBr)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrNO4/c1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4/h5-10H2,1-4H3/t14-/m1/s1
InChIKeyIPIAEXPMOQPXKT-CQSZACIVSA-N
MW350.25 g/mol
LogP3.10
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 86586305) has the molecular formula C14H24BrNO4 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID86586305
Molecular FormulaC14H24BrNO4
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCBr)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrNO4/c1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4/h5-10H2,1-4H3/t14-/m1/s1
InChIKeyIPIAEXPMOQPXKT-CQSZACIVSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
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1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate (CID 86586305) is 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CCCBr)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IPIAEXPMOQPXKT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24BrNO4/c1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4/h5-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 350.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 86586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).