tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate

C20H28N2O3 — CID 98242135

IUPACtert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)N1C[C@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)21-16-9-7-6-8-13(16)10-17(23)22-11-14-15(12-22)20(14,4)5/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeySMVHYZSPVBXGRG-GJZGRUSLSA-N
MW344.46 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 98242135) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID98242135
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)N1C[C@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)21-16-9-7-6-8-13(16)10-17(23)22-11-14-15(12-22)20(14,4)5/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeySMVHYZSPVBXGRG-GJZGRUSLSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.69
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-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate (CID 98242135) is tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1CC(=O)N1C[C@H]2[C@H](C1)C2(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is SMVHYZSPVBXGRG-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)21-16-9-7-6-8-13(16)10-17(23)22-11-14-15(12-22)20(14,4)5/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 98242135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).