benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate

C14H17BrFNO2 — CID 134861872

IUPACbenzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C(Br)CF
InChIInChI=1S/C14H17BrFNO2/c15-12(9-16)13-7-4-8-17(13)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12?,13-/m0/s1
InChIKeyPCWUQPMDDNSDAL-ABLWVSNPSA-N
MW330.20 g/mol
LogP3.52
Rot. Bonds4

About benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 134861872) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate
PubChem CID134861872
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Namebenzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C(Br)CF
InChIInChI=1S/C14H17BrFNO2/c15-12(9-16)13-7-4-8-17(13)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12?,13-/m0/s1
InChIKeyPCWUQPMDDNSDAL-ABLWVSNPSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Z-D-Prolinol
CID 5314177
Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate
CID 2776275
(6-Bromohexyl)-carbamic acid benzyl ester
CID 15222390
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
(S)-1-N-Cbz-2-cyano-pyrrolidine
CID 11535955
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
N-Cbz-N,N-bis(2-bromoethyl)amine
CID 18930981
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 3-bromopyrrolidine-1-carboxylate
CID 53487977
1-Pyrrolidinecarboxylic acid, 2-(chloromethyl)-, phenylmethyl ester, (S)-
CID 14267777
3-Aminoethyl-1-N-Cbz-pyrrolidine
CID 2756422

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate (CID 134861872) is benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1C(Br)CF.
What is the InChIKey of benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is PCWUQPMDDNSDAL-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12(9-16)13-7-4-8-17(13)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12?,13-/m0/s1.
What are the key properties of benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134861872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).