tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate

C14H18N2O3 — CID 67259861

IUPACtert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-7-9-4-5-10-8-15-12(17)11(10)6-9/h4-6H,7-8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyKCBBFZFFHNIYKG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate

tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate (PubChem CID 67259861) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
PubChem CID67259861
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-7-9-4-5-10-8-15-12(17)11(10)6-9/h4-6H,7-8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyKCBBFZFFHNIYKG-UHFFFAOYSA-N
XLogP1.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-[[2-hydroxy-2-[3-oxo-4-(3-oxo-1,2-dihydroisoindol-5-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl]carbamate
CID 91354186
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
CID 84721915
tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
CID 82583252
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
1-oxo-N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-carboxamide
CID 166429000
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
CID 82583246
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate (CID 67259861) is tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate?
The InChIKey is KCBBFZFFHNIYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-7-9-4-5-10-8-15-12(17)11(10)6-9/h4-6H,7-8H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate?
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate is sourced from PubChem (CID 67259861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).