tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate

C9H16ClNO4S — CID 98051998

IUPACtert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNTBNFZSSXSSJBA-ZETCQYMHSA-N
MW269.75 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate (PubChem CID 98051998) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate
PubChem CID98051998
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Nametert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNTBNFZSSXSSJBA-ZETCQYMHSA-N
XLogP1.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate (CID 98051998) is tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate?
The InChIKey is NTBNFZSSXSSJBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate has a molecular weight of 269.75 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 98051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).