tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate

C17H26N2O2 — CID 69227629

IUPACtert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
SMILESCC(CCN1Cc2ccccc2C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13(18-16(20)21-17(2,3)4)9-10-19-11-14-7-5-6-8-15(14)12-19/h5-8,13H,9-12H2,1-4H3,(H,18,20)
InChIKeyDHTIEOSGYLWSES-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate

tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate (PubChem CID 69227629) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
PubChem CID69227629
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
SMILESCC(CCN1Cc2ccccc2C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13(18-16(20)21-17(2,3)4)9-10-19-11-14-7-5-6-8-15(14)12-19/h5-8,13H,9-12H2,1-4H3,(H,18,20)
InChIKeyDHTIEOSGYLWSES-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate (CID 69227629) is tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate is CC(CCN1Cc2ccccc2C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate?
The InChIKey is DHTIEOSGYLWSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(18-16(20)21-17(2,3)4)9-10-19-11-14-7-5-6-8-15(14)12-19/h5-8,13H,9-12H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate?
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 69227629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).