tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate

C25H35N3O2 — CID 158505083

IUPACtert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC1C[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2
InChIInChI=1S/C25H35N3O2/c1-25(2,3)30-24(29)27-22-7-5-4-6-19(22)14-20-12-18-13-23(20)28(16-18)21-10-8-17(15-26)9-11-21/h8-11,18-20,22-23H,4-7,12-14,16H2,1-3H3,(H,27,29)/t18-,19?,20-,22-,23-/m1/s1
InChIKeyHKJGNJPKADWSLQ-MQKOLUOHSA-N
MW409.57 g/mol
LogP5.25
Rot. Bonds4

About tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate (PubChem CID 158505083) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate
PubChem CID158505083
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Nametert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC1C[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2
InChIInChI=1S/C25H35N3O2/c1-25(2,3)30-24(29)27-22-7-5-4-6-19(22)14-20-12-18-13-23(20)28(16-18)21-10-8-17(15-26)9-11-21/h8-11,18-20,22-23H,4-7,12-14,16H2,1-3H3,(H,27,29)/t18-,19?,20-,22-,23-/m1/s1
InChIKeyHKJGNJPKADWSLQ-MQKOLUOHSA-N
XLogP5.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate (CID 158505083) is tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCC1C[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate?
The InChIKey is HKJGNJPKADWSLQ-MQKOLUOHSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-25(2,3)30-24(29)27-22-7-5-4-6-19(22)14-20-12-18-13-23(20)28(16-18)21-10-8-17(15-26)9-11-21/h8-11,18-20,22-23H,4-7,12-14,16H2,1-3H3,(H,27,29)/t18-,19?,20-,22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate has a molecular weight of 409.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 158505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).