tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate

C16H26N2O2 — CID 122683130

IUPACtert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate
SMILESC[C@H](CN1CC2=C(CCC=C2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-12(17-15(19)20-16(2,3)4)9-18-10-13-7-5-6-8-14(13)11-18/h5,7,12H,6,8-11H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyZTWDVKSOGCNDJQ-GFCCVEGCSA-N
MW278.40 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate (PubChem CID 122683130) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate
PubChem CID122683130
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate
SMILESC[C@H](CN1CC2=C(CCC=C2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-12(17-15(19)20-16(2,3)4)9-18-10-13-7-5-6-8-14(13)11-18/h5,7,12H,6,8-11H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyZTWDVKSOGCNDJQ-GFCCVEGCSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate (CID 122683130) is tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate is C[C@H](CN1CC2=C(CCC=C2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate?
The InChIKey is ZTWDVKSOGCNDJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(17-15(19)20-16(2,3)4)9-18-10-13-7-5-6-8-14(13)11-18/h5,7,12H,6,8-11H2,1-4H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate has a molecular weight of 278.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(1,3,4,5-tetrahydroisoindol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 122683130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).