benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate

C13H16ClNO4S — CID 47002984

IUPACbenzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1CS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyWFSXSKWRWQOOAY-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.36
Rot. Bonds4

About benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate

benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate (PubChem CID 47002984) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
PubChem CID47002984
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namebenzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1CS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyWFSXSKWRWQOOAY-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate (CID 47002984) is benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1CS(=O)(=O)Cl.
What is the InChIKey of benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WFSXSKWRWQOOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 47002984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).