bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate

C13H18Br2N2O5 — CID 174654506

IUPACbromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(OCBr)[C@@H]1CCCN1C(=O)N1CCC[C@H]1C(=O)OCBr
InChIInChI=1S/C13H18Br2N2O5/c14-7-21-11(18)9-3-1-5-16(9)13(20)17-6-2-4-10(17)12(19)22-8-15/h9-10H,1-8H2/t9-,10-/m0/s1
InChIKeyUJJITUVXUQDPME-UWVGGRQHSA-N
MW442.10 g/mol
LogP1.83
Rot. Bonds4

About bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate

bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 174654506) has the molecular formula C13H18Br2N2O5 and a molecular weight of 442.10 g/mol. Its IUPAC name is bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate
PubChem CID174654506
Molecular FormulaC13H18Br2N2O5
Molecular Weight442.10 g/mol
Exact Mass439.96
IUPAC Namebromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(OCBr)[C@@H]1CCCN1C(=O)N1CCC[C@H]1C(=O)OCBr
InChIInChI=1S/C13H18Br2N2O5/c14-7-21-11(18)9-3-1-5-16(9)13(20)17-6-2-4-10(17)12(19)22-8-15/h9-10H,1-8H2/t9-,10-/m0/s1
InChIKeyUJJITUVXUQDPME-UWVGGRQHSA-N
XLogP1.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
CID 155769942
CID 155769942
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691

Frequently Asked Questions

What is the IUPAC name of bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate (CID 174654506) is bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate is O=C(OCBr)[C@@H]1CCCN1C(=O)N1CCC[C@H]1C(=O)OCBr.
What is the InChIKey of bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is UJJITUVXUQDPME-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18Br2N2O5/c14-7-21-11(18)9-3-1-5-16(9)13(20)17-6-2-4-10(17)12(19)22-8-15/h9-10H,1-8H2/t9-,10-/m0/s1.
What are the key properties of bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate?
bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 442.10 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl (2S)-1-[(2S)-2-(bromomethoxycarbonyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).