(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one

C8H15NO4S — CID 18604774

IUPAC(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one
SMILESCC(C)(C)S(=O)(=O)[C@H]1NC(=O)[C@@H]1CO
InChIInChI=1S/C8H15NO4S/c1-8(2,3)14(12,13)7-5(4-10)6(11)9-7/h5,7,10H,4H2,1-3H3,(H,9,11)/t5-,7+/m0/s1
InChIKeyFAJNYVZLNMDOMV-CAHLUQPWSA-N
MW221.28 g/mol
LogP-0.74
Rot. Bonds2

About (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one

(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one (PubChem CID 18604774) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one
PubChem CID18604774
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one
SMILESCC(C)(C)S(=O)(=O)[C@H]1NC(=O)[C@@H]1CO
InChIInChI=1S/C8H15NO4S/c1-8(2,3)14(12,13)7-5(4-10)6(11)9-7/h5,7,10H,4H2,1-3H3,(H,9,11)/t5-,7+/m0/s1
InChIKeyFAJNYVZLNMDOMV-CAHLUQPWSA-N
XLogP-0.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one (CID 18604774) is (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one is CC(C)(C)S(=O)(=O)[C@H]1NC(=O)[C@@H]1CO.
What is the InChIKey of (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one?
The InChIKey is FAJNYVZLNMDOMV-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,3)14(12,13)7-5(4-10)6(11)9-7/h5,7,10H,4H2,1-3H3,(H,9,11)/t5-,7+/m0/s1.
What are the key properties of (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one?
(3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one has a molecular weight of 221.28 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-tert-butylsulfonyl-3-(hydroxymethyl)azetidin-2-one is sourced from PubChem (CID 18604774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).