2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine

C11H22BrNO2S — CID 80675102

IUPAC2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
SMILESCC(C)(C)S(=O)(=O)N1CCCC1CCCBr
InChIInChI=1S/C11H22BrNO2S/c1-11(2,3)16(14,15)13-9-5-7-10(13)6-4-8-12/h10H,4-9H2,1-3H3
InChIKeyLAPIBNAZLTXFCB-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.75
Rot. Bonds4

About 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine

2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine (PubChem CID 80675102) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
PubChem CID80675102
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC Name2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
SMILESCC(C)(C)S(=O)(=O)N1CCCC1CCCBr
InChIInChI=1S/C11H22BrNO2S/c1-11(2,3)16(14,15)13-9-5-7-10(13)6-4-8-12/h10H,4-9H2,1-3H3
InChIKeyLAPIBNAZLTXFCB-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.75
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

2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195
(1-tert-butylsulfonylpyrrolidin-2-yl)methanamine
CID 63767722
1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
CID 80674653
2-(1-tert-butylsulfonylpyrrolidin-2-yl)acetic acid
CID 63689892
2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 80675411
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
CID 79549113
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
2-(3-bromopropyl)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine
CID 106731203
3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
CID 130769973
3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
CID 131140524

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine (CID 80675102) is 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine is CC(C)(C)S(=O)(=O)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine?
The InChIKey is LAPIBNAZLTXFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-11(2,3)16(14,15)13-9-5-7-10(13)6-4-8-12/h10H,4-9H2,1-3H3.
What are the key properties of 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine?
2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine has a molecular weight of 312.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine is sourced from PubChem (CID 80675102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).