methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate

C14H24N2O5S — CID 138009401

IUPACmethyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate
SMILESCCC(C)N(CC(=O)OC)S(=O)(=O)CCOC1(C#N)CCC1
InChIInChI=1S/C14H24N2O5S/c1-4-12(2)16(10-13(17)20-3)22(18,19)9-8-21-14(11-15)6-5-7-14/h12H,4-10H2,1-3H3
InChIKeyCDKNPQNHZBXVPU-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.05
Rot. Bonds9

About methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate

methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate (PubChem CID 138009401) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate
PubChem CID138009401
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Namemethyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate
SMILESCCC(C)N(CC(=O)OC)S(=O)(=O)CCOC1(C#N)CCC1
InChIInChI=1S/C14H24N2O5S/c1-4-12(2)16(10-13(17)20-3)22(18,19)9-8-21-14(11-15)6-5-7-14/h12H,4-10H2,1-3H3
InChIKeyCDKNPQNHZBXVPU-UHFFFAOYSA-N
XLogP1.05
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate?
The IUPAC name of methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate (CID 138009401) is methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate.
What is the SMILES notation for methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate?
The canonical SMILES for methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate is CCC(C)N(CC(=O)OC)S(=O)(=O)CCOC1(C#N)CCC1.
What is the InChIKey of methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate?
The InChIKey is CDKNPQNHZBXVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-4-12(2)16(10-13(17)20-3)22(18,19)9-8-21-14(11-15)6-5-7-14/h12H,4-10H2,1-3H3.
What are the key properties of methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate?
methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate has a molecular weight of 332.42 g/mol, XLogP of 1.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butan-2-yl-[2-(1-cyanocyclobutyl)oxyethylsulfonyl]amino]acetate is sourced from PubChem (CID 138009401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).