benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate

C13H16BrNO2 — CID 96555481

IUPACbenzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CBr)C1
InChIInChI=1S/C13H16BrNO2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyZLMUAHPVUGYWKX-GFCCVEGCSA-N
MW298.18 g/mol
LogP3.04
Rot. Bonds3

About benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate

benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate (PubChem CID 96555481) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
PubChem CID96555481
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namebenzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CBr)C1
InChIInChI=1S/C13H16BrNO2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyZLMUAHPVUGYWKX-GFCCVEGCSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.04
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 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564552
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate (CID 96555481) is benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](CBr)C1.
What is the InChIKey of benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZLMUAHPVUGYWKX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1.
What are the key properties of benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate?
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 96555481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).