prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate

C12H17BrN2O3 — CID 15839927

IUPACprop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](N2CCC(Br)C2=O)C1
InChIInChI=1S/C12H17BrN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2/t9-,10?/m1/s1
InChIKeyKRAFUDMDPXPARZ-YHMJZVADSA-N
MW317.18 g/mol
LogP1.38
Rot. Bonds3

About prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate

prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 15839927) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID15839927
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nameprop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](N2CCC(Br)C2=O)C1
InChIInChI=1S/C12H17BrN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2/t9-,10?/m1/s1
InChIKeyKRAFUDMDPXPARZ-YHMJZVADSA-N
XLogP1.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
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Prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
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prop-2-enyl (3S)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
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prop-2-enyl (2S,4S)-4-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 57136581
prop-2-enyl (2R,4S)-4-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 57170327
[(3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidin-1-yl] prop-2-enyl carbonate
CID 69948625
prop-2-enyl (3S)-3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 140986222
prop-2-enyl (3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 141012520

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate (CID 15839927) is prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC[C@@H](N2CCC(Br)C2=O)C1.
What is the InChIKey of prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is KRAFUDMDPXPARZ-YHMJZVADSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2/t9-,10?/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 317.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15839927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).