benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine

C13H17ClFNO2 — CID 158673832

IUPACbenzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
SMILESC[C@]1(F)CCNC1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C5H10FN/c9-8(10)11-6-7-4-2-1-3-5-7;1-5(6)2-3-7-4-5/h1-5H,6H2;7H,2-4H2,1H3/t;5-/m.0/s1
InChIKeyIEGPCGVQIZAJGE-ZSCHJXSPSA-N
MW273.74 g/mol
LogP3.27
Rot. Bonds2

About benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine

benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine (PubChem CID 158673832) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine.

Molecular Properties

Compound Namebenzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
PubChem CID158673832
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Namebenzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
SMILESC[C@]1(F)CCNC1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C5H10FN/c9-8(10)11-6-7-4-2-1-3-5-7;1-5(6)2-3-7-4-5/h1-5H,6H2;7H,2-4H2,1H3/t;5-/m.0/s1
InChIKeyIEGPCGVQIZAJGE-ZSCHJXSPSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbonochloridate
CID 10387
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
CID 118798402
benzyl carbonochloridate;toluene
CID 86663382
3-aminopiperidin-4-ol;benzyl carbonochloridate
CID 175289622
azetidine-3-carbonyl chloride;benzyl carbonochloridate
CID 175294608
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135393291
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
benzyl 2-(4-hydroxypiperidin-4-yl)propanoate
CID 135317783
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine?
The IUPAC name of benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine (CID 158673832) is benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine.
What is the SMILES notation for benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine?
The canonical SMILES for benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine is C[C@]1(F)CCNC1.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine?
The InChIKey is IEGPCGVQIZAJGE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H7ClO2.C5H10FN/c9-8(10)11-6-7-4-2-1-3-5-7;1-5(6)2-3-7-4-5/h1-5H,6H2;7H,2-4H2,1H3/t;5-/m.0/s1.
What are the key properties of benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine?
benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine has a molecular weight of 273.74 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine is sourced from PubChem (CID 158673832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).