methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H21NO3 — CID 46877979

IUPACmethyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(O)cc1)N2C
InChIInChI=1S/C16H21NO3/c1-17-11-5-8-14(17)15(16(19)20-2)13(9-11)10-3-6-12(18)7-4-10/h3-4,6-7,11,13-15,18H,5,8-9H2,1-2H3/t11-,13-,14?,15?/m1/s1
InChIKeyDBKSJEOGUWQRMX-QSFCEBDXSA-N
MW275.35 g/mol
LogP2.13
Rot. Bonds2

About methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877979) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877979
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(O)cc1)N2C
InChIInChI=1S/C16H21NO3/c1-17-11-5-8-14(17)15(16(19)20-2)13(9-11)10-3-6-12(18)7-4-10/h3-4,6-7,11,13-15,18H,5,8-9H2,1-2H3/t11-,13-,14?,15?/m1/s1
InChIKeyDBKSJEOGUWQRMX-QSFCEBDXSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

(S)-(4-Hydroxy-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester
CID 10332290
methyl (2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 3045249
3beta-(4-Methoxyphenyl)tropane-2beta-carboxylic acid methyl ester
CID 15069893
Methyl 3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896901
methyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 25180680
propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 25180683
Methyl 3-[4-(3-methoxyphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295296
Methyl 3-[4-(4-methoxyphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295308
Methyl 3-[4-(3-hydroxyphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295311
methyl (9Z)-9-[(4-methoxyphenyl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44301086
methyl (1S,2R,6R,9Z)-9-[(4-methoxyphenyl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44305492
methyl (3R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44345535

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877979) is methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(O)cc1)N2C.
What is the InChIKey of methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DBKSJEOGUWQRMX-QSFCEBDXSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-11-5-8-14(17)15(16(19)20-2)13(9-11)10-3-6-12(18)7-4-10/h3-4,6-7,11,13-15,18H,5,8-9H2,1-2H3/t11-,13-,14?,15?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.13, 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-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).