(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone

C17H26N2O2 — CID 11300763

IUPAC(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
SMILESN[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O2/c18-14(15(20)19-2-1-12-4-13(12)19)16-5-10-3-11(6-16)8-17(21,7-10)9-16/h10-14,21H,1-9,18H2/t10?,11?,12-,13+,14-,16?,17?/m1/s1
InChIKeyIUSIQPDIGXHBJQ-KEMGWIROSA-N
MW290.41 g/mol
LogP1.27
Rot. Bonds2

About (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone

(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone (PubChem CID 11300763) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
PubChem CID11300763
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
SMILESN[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O2/c18-14(15(20)19-2-1-12-4-13(12)19)16-5-10-3-11(6-16)8-17(21,7-10)9-16/h10-14,21H,1-9,18H2/t10?,11?,12-,13+,14-,16?,17?/m1/s1
InChIKeyIUSIQPDIGXHBJQ-KEMGWIROSA-N
XLogP1.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone?
The IUPAC name of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone (CID 11300763) is (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone.
What is the SMILES notation for (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone?
The canonical SMILES for (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone is N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone?
The InChIKey is IUSIQPDIGXHBJQ-KEMGWIROSA-N. The full InChI is InChI=1S/C17H26N2O2/c18-14(15(20)19-2-1-12-4-13(12)19)16-5-10-3-11(6-16)8-17(21,7-10)9-16/h10-14,21H,1-9,18H2/t10?,11?,12-,13+,14-,16?,17?/m1/s1.
What are the key properties of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone?
(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone is sourced from PubChem (CID 11300763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).