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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Related Compounds

tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 86817653
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492

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).