tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate

C9H16ClNO4S — CID 122163793

IUPACtert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)Cl
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)7-5-4-6-11(7)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyMSXBIUKPGHGNLQ-ZETCQYMHSA-N
MW269.75 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate (PubChem CID 122163793) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
PubChem CID122163793
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Nametert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)Cl
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)7-5-4-6-11(7)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyMSXBIUKPGHGNLQ-ZETCQYMHSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate (CID 122163793) is tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)Cl.
What is the InChIKey of tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The InChIKey is MSXBIUKPGHGNLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)7-5-4-6-11(7)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate has a molecular weight of 269.75 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122163793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).