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

C25H31NO2 — CID 71717275

IUPACmethyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIInChI=1S/C25H31NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,6,9-10,15-17H2,1-2H3/t21?,22-,23-,24?/m1/s1
InChIKeySVXULVSCQFVWRW-BIELFDCTSA-N
MW377.53 g/mol
LogP4.60
Rot. Bonds6

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

methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71717275) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71717275
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Namemethyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIInChI=1S/C25H31NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,6,9-10,15-17H2,1-2H3/t21?,22-,23-,24?/m1/s1
InChIKeySVXULVSCQFVWRW-BIELFDCTSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propen-1-yl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 6440180
Troparil
CID 170832
Iometopane
CID 108220
3-p-Tolyl-8-aza-bicyclo[3.2.1]octane
CID 10106631
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 22896847
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
(-)-2beta-Carbomethoxy-3beta-(4-iodophenyl)nortropane
CID 5141361

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71717275) is methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SVXULVSCQFVWRW-BIELFDCTSA-N. The full InChI is InChI=1S/C25H31NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,6,9-10,15-17H2,1-2H3/t21?,22-,23-,24?/m1/s1.
What are the key properties of methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71717275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).