tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C24H36N2O5 — CID 58601354

IUPACtert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H36N2O5/c1-13(27)17-6-16-7-18(16)26(17)20(28)19(25-21(29)31-22(2,3)4)23-8-14-5-15(9-23)11-24(30,10-14)12-23/h14-19,30H,5-12H2,1-4H3,(H,25,29)/t14?,15?,16-,17+,18+,19?,23?,24?/m1/s1
InChIKeyWFNYDBYUPYEATJ-OWASFCCGSA-N
MW432.56 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 58601354) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID58601354
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H36N2O5/c1-13(27)17-6-16-7-18(16)26(17)20(28)19(25-21(29)31-22(2,3)4)23-8-14-5-15(9-23)11-24(30,10-14)12-23/h14-19,30H,5-12H2,1-4H3,(H,25,29)/t14?,15?,16-,17+,18+,19?,23?,24?/m1/s1
InChIKeyWFNYDBYUPYEATJ-OWASFCCGSA-N
XLogP2.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 58601354) is tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is CC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is WFNYDBYUPYEATJ-OWASFCCGSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-13(27)17-6-16-7-18(16)26(17)20(28)19(25-21(29)31-22(2,3)4)23-8-14-5-15(9-23)11-24(30,10-14)12-23/h14-19,30H,5-12H2,1-4H3,(H,25,29)/t14?,15?,16-,17+,18+,19?,23?,24?/m1/s1.
What are the key properties of tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58601354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).