N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide

C18H30N2O4S — CID 127652254

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide
SMILESCCN(C(=O)C(C)NC1C2CCOC2C12CCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N2O4S/c1-3-20(13-6-10-25(22,23)11-13)17(21)12(2)19-15-14-5-9-24-16(14)18(15)7-4-8-18/h12-16,19H,3-11H2,1-2H3
InChIKeyCCMZROFKSUQYPF-UHFFFAOYSA-N
MW370.52 g/mol
LogP0.96
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide (PubChem CID 127652254) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide
PubChem CID127652254
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide
SMILESCCN(C(=O)C(C)NC1C2CCOC2C12CCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N2O4S/c1-3-20(13-6-10-25(22,23)11-13)17(21)12(2)19-15-14-5-9-24-16(14)18(15)7-4-8-18/h12-16,19H,3-11H2,1-2H3
InChIKeyCCMZROFKSUQYPF-UHFFFAOYSA-N
XLogP0.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N,N-diethylpropanamide
CID 64863898
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyloxolane-3-carboxamide
CID 64891148
1-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylcyclopropane-1-carboxamide
CID 115452794
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957229
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
CID 60939371
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
N-propylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115776639
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(oxan-3-yl)acetamide
CID 110853784
N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine
CID 97246962

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide (CID 127652254) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide is CCN(C(=O)C(C)NC1C2CCOC2C12CCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide?
The InChIKey is CCMZROFKSUQYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-3-20(13-6-10-25(22,23)11-13)17(21)12(2)19-15-14-5-9-24-16(14)18(15)7-4-8-18/h12-16,19H,3-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide has a molecular weight of 370.52 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propanamide is sourced from PubChem (CID 127652254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).