benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate

C14H18BrNO2 — CID 67770305

IUPACbenzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
SMILESCC(Br)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18BrNO2/c1-11(15)13-8-5-9-16(13)14(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11?,13-/m0/s1
InChIKeyOQVBSYDMTMNBAB-YUZLPWPTSA-N
MW312.21 g/mol
LogP3.57
Rot. Bonds3

About benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate (PubChem CID 67770305) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
PubChem CID67770305
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namebenzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
SMILESCC(Br)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18BrNO2/c1-11(15)13-8-5-9-16(13)14(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11?,13-/m0/s1
InChIKeyOQVBSYDMTMNBAB-YUZLPWPTSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
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benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
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CID 58597841
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
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benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
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benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate (CID 67770305) is benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate is CC(Br)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate?
The InChIKey is OQVBSYDMTMNBAB-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-11(15)13-8-5-9-16(13)14(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11?,13-/m0/s1.
What are the key properties of benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67770305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).