tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate

C18H26N2O2S — CID 102613535

IUPACtert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CNC3CCSC3)cc2C1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-5-4-13(8-15(14)11-20)9-19-16-6-7-23-12-16/h4-5,8,16,19H,6-7,9-12H2,1-3H3
InChIKeyJPAYFEVJQKSTIP-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 102613535) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID102613535
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CNC3CCSC3)cc2C1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-5-4-13(8-15(14)11-20)9-19-16-6-7-23-12-16/h4-5,8,16,19H,6-7,9-12H2,1-3H3
InChIKeyJPAYFEVJQKSTIP-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 102613535) is tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CNC3CCSC3)cc2C1.
What is the InChIKey of tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JPAYFEVJQKSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-5-4-13(8-15(14)11-20)9-19-16-6-7-23-12-16/h4-5,8,16,19H,6-7,9-12H2,1-3H3.
What are the key properties of tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 334.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 102613535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).