benzyl 3-bromopyrrolidine-1-carboxylate

C12H14BrNO2 — CID 53487977

IUPACbenzyl 3-bromopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)C1
InChIInChI=1S/C12H14BrNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyLWEKWWHCQBWMQC-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.79
Rot. Bonds2

About benzyl 3-bromopyrrolidine-1-carboxylate

benzyl 3-bromopyrrolidine-1-carboxylate (PubChem CID 53487977) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is benzyl 3-bromopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-bromopyrrolidine-1-carboxylate
PubChem CID53487977
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namebenzyl 3-bromopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)C1
InChIInChI=1S/C12H14BrNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyLWEKWWHCQBWMQC-UHFFFAOYSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-bromopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-bromopyrrolidine-1-carboxylate (CID 53487977) is benzyl 3-bromopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-bromopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-bromopyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Br)C1.
What is the InChIKey of benzyl 3-bromopyrrolidine-1-carboxylate?
The InChIKey is LWEKWWHCQBWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of benzyl 3-bromopyrrolidine-1-carboxylate?
benzyl 3-bromopyrrolidine-1-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-bromopyrrolidine-1-carboxylate is sourced from PubChem (CID 53487977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).