methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H23NO3 — CID 59919598

IUPACmethyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C#CCO)cc1)N2C
InChIInChI=1S/C19H23NO3/c1-20-15-9-10-17(20)18(19(22)23-2)16(12-15)14-7-5-13(6-8-14)4-3-11-21/h5-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17?,18?/m1/s1
InChIKeyYRFMBTVFZNPRIZ-MRLCAUJQSA-N
MW313.40 g/mol
LogP1.77
Rot. Bonds2

About methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919598) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919598
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C#CCO)cc1)N2C
InChIInChI=1S/C19H23NO3/c1-20-15-9-10-17(20)18(19(22)23-2)16(12-15)14-7-5-13(6-8-14)4-3-11-21/h5-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17?,18?/m1/s1
InChIKeyYRFMBTVFZNPRIZ-MRLCAUJQSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919598) is methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C#CCO)cc1)N2C.
What is the InChIKey of methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YRFMBTVFZNPRIZ-MRLCAUJQSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-15-9-10-17(20)18(19(22)23-2)16(12-15)14-7-5-13(6-8-14)4-3-11-21/h5-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17?,18?/m1/s1.
What are the key properties of methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).