1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C9H16ClNO4S — CID 168710932

IUPAC1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCCC(COC)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C9H16ClNO4S/c1-3-7(6-15-2)11-5-8(4-9(11)12)16(10,13)14/h7-8H,3-6H2,1-2H3
InChIKeyDIUJWJIQNBRZKR-UHFFFAOYSA-N
MW269.75 g/mol
LogP0.58
Rot. Bonds5

About 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168710932) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168710932
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Name1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCCC(COC)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C9H16ClNO4S/c1-3-7(6-15-2)11-5-8(4-9(11)12)16(10,13)14/h7-8H,3-6H2,1-2H3
InChIKeyDIUJWJIQNBRZKR-UHFFFAOYSA-N
XLogP0.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168710932) is 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is CCC(COC)N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is DIUJWJIQNBRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-3-7(6-15-2)11-5-8(4-9(11)12)16(10,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 269.75 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxybutan-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168710932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).