(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

C13H26N2O — CID 69367468

IUPAC(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN)C1
InChIInChI=1S/C13H26N2O/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14/h10-11,16H,4-9,14H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyPCDHYJUHNCXJRP-NTZNESFSSA-N
MW226.36 g/mol
LogP1.21
Rot. Bonds3

About (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (PubChem CID 69367468) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
PubChem CID69367468
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN)C1
InChIInChI=1S/C13H26N2O/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14/h10-11,16H,4-9,14H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyPCDHYJUHNCXJRP-NTZNESFSSA-N
XLogP1.21
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (CID 69367468) is (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is CC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN)C1.
What is the InChIKey of (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The InChIKey is PCDHYJUHNCXJRP-NTZNESFSSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14/h10-11,16H,4-9,14H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
(2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol has a molecular weight of 226.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is sourced from PubChem (CID 69367468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).