tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate

C18H25N3O3 — CID 68756072

IUPACtert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)N2Cc3ccccc3C2)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-9-13(10-21)8-19-16(22)20-11-14-6-4-5-7-15(14)12-20/h4-7,13H,8-12H2,1-3H3,(H,19,22)
InChIKeyIZBVKFIPJNWQIJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate

tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate (PubChem CID 68756072) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
PubChem CID68756072
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)N2Cc3ccccc3C2)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-9-13(10-21)8-19-16(22)20-11-14-6-4-5-7-15(14)12-20/h4-7,13H,8-12H2,1-3H3,(H,19,22)
InChIKeyIZBVKFIPJNWQIJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 175596649
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate (CID 68756072) is tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNC(=O)N2Cc3ccccc3C2)C1.
What is the InChIKey of tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate?
The InChIKey is IZBVKFIPJNWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-9-13(10-21)8-19-16(22)20-11-14-6-4-5-7-15(14)12-20/h4-7,13H,8-12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 68756072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).