(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone

C19H30N2O2 — CID 11392988

IUPAC(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone
SMILESCC12CC3(C)CC(O)(C1)CC([C@H](N)C(=O)N1CC[C@@H]4C[C@@H]41)(C2)C3
InChIInChI=1S/C19H30N2O2/c1-16-6-17(2)8-18(7-16,11-19(23,9-16)10-17)14(20)15(22)21-4-3-12-5-13(12)21/h12-14,23H,3-11,20H2,1-2H3/t12-,13+,14-,16?,17?,18?,19?/m1/s1
InChIKeyQNONXPOCVUEATM-YWGLQKHTSA-N
MW318.46 g/mol
LogP2.05
Rot. Bonds2

About (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone

(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone (PubChem CID 11392988) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone
PubChem CID11392988
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone
SMILESCC12CC3(C)CC(O)(C1)CC([C@H](N)C(=O)N1CC[C@@H]4C[C@@H]41)(C2)C3
InChIInChI=1S/C19H30N2O2/c1-16-6-17(2)8-18(7-16,11-19(23,9-16)10-17)14(20)15(22)21-4-3-12-5-13(12)21/h12-14,23H,3-11,20H2,1-2H3/t12-,13+,14-,16?,17?,18?,19?/m1/s1
InChIKeyQNONXPOCVUEATM-YWGLQKHTSA-N
XLogP2.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.05
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-5,7-dimethyl-1-adamantyl)ethanone?
The IUPAC name of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone (CID 11392988) is (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-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-5,7-dimethyl-1-adamantyl)ethanone?
The canonical SMILES for (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone is CC12CC3(C)CC(O)(C1)CC([C@H](N)C(=O)N1CC[C@@H]4C[C@@H]41)(C2)C3.
What is the InChIKey of (2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone?
The InChIKey is QNONXPOCVUEATM-YWGLQKHTSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-16-6-17(2)8-18(7-16,11-19(23,9-16)10-17)14(20)15(22)21-4-3-12-5-13(12)21/h12-14,23H,3-11,20H2,1-2H3/t12-,13+,14-,16?,17?,18?,19?/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-5,7-dimethyl-1-adamantyl)ethanone?
(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone has a molecular weight of 318.46 g/mol, XLogP of 2.05, 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-5,7-dimethyl-1-adamantyl)ethanone is sourced from PubChem (CID 11392988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).