tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate

C13H15Cl2N3O2S — CID 103252570

IUPACtert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H15Cl2N3O2S/c1-13(2,3)20-9(19)4-5-16-10-7(14)6-8(15)11-12(10)18-21-17-11/h6,16H,4-5H2,1-3H3
InChIKeyKILCRSRIYOHGDL-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate

tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate (PubChem CID 103252570) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
PubChem CID103252570
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Nametert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H15Cl2N3O2S/c1-13(2,3)20-9(19)4-5-16-10-7(14)6-8(15)11-12(10)18-21-17-11/h6,16H,4-5H2,1-3H3
InChIKeyKILCRSRIYOHGDL-UHFFFAOYSA-N
XLogP4.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate with MolForge

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Related Compounds

3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 103033401
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
(2R)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3-dimethylbutanamide
CID 103928865
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338
2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
methyl 3-(4-amino-2,6-dichloroanilino)propanoate
CID 106890049
methyl 3-(2,6-dichloro-4-fluoroanilino)propanoate
CID 83079052
tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
CID 58554231
tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
CID 160936553
tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
CID 58554111
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate (CID 103252570) is tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate is CC(C)(C)OC(=O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate?
The InChIKey is KILCRSRIYOHGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c1-13(2,3)20-9(19)4-5-16-10-7(14)6-8(15)11-12(10)18-21-17-11/h6,16H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate?
tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate has a molecular weight of 348.26 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate is sourced from PubChem (CID 103252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).