(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide

C16H28N2O4S — CID 124777601

IUPAC(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C16H28N2O4S/c1-15(2,3)12(18-23(4,20)21)14(19)17-11-10-6-9-22-13(10)16(11)7-5-8-16/h10-13,18H,5-9H2,1-4H3,(H,17,19)/t10-,11+,12+,13+/m0/s1
InChIKeyXWIBSXACPDRBAG-UMSGYPCISA-N
MW344.48 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide

(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide (PubChem CID 124777601) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide
PubChem CID124777601
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C16H28N2O4S/c1-15(2,3)12(18-23(4,20)21)14(19)17-11-10-6-9-22-13(10)16(11)7-5-8-16/h10-13,18H,5-9H2,1-4H3,(H,17,19)/t10-,11+,12+,13+/m0/s1
InChIKeyXWIBSXACPDRBAG-UMSGYPCISA-N
XLogP1.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide with MolForge

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Related Compounds

(2S)-N-cyclopentyl-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069973
2-amino-3-methoxy-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpropanamide
CID 120993433
N-[2-methyl-1-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]propan-2-yl]methanesulfonamide
CID 124845844
3-cyclobutyl-N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]propanamide
CID 99635444
1-(4-hydroxy-2-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390202
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
tert-butyl N-[2-[[ethylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 109396465
1-(2,2-diethyl-4-hydroxybutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390224
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393706
(2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid
CID 155969470
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide?
The IUPAC name of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide (CID 124777601) is (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide.
What is the SMILES notation for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide?
The canonical SMILES for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide is CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2.
What is the InChIKey of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide?
The InChIKey is XWIBSXACPDRBAG-UMSGYPCISA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-15(2,3)12(18-23(4,20)21)14(19)17-11-10-6-9-22-13(10)16(11)7-5-8-16/h10-13,18H,5-9H2,1-4H3,(H,17,19)/t10-,11+,12+,13+/m0/s1.
What are the key properties of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide?
(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide has a molecular weight of 344.48 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]butanamide is sourced from PubChem (CID 124777601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).