dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate

C19H25NO4 — CID 101492863

IUPACdimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC)(CC1)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-18(16(21)23-2)10-7-11-19(20,13-12-18)17(22)24-3/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,18?,19?/m0/s1
InChIKeyRGOZZRVMRMKNND-YCMKEVRSSA-N
MW331.41 g/mol
LogP2.85
Rot. Bonds4

About dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate

dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate (PubChem CID 101492863) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
PubChem CID101492863
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namedimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC)(CC1)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-18(16(21)23-2)10-7-11-19(20,13-12-18)17(22)24-3/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,18?,19?/m0/s1
InChIKeyRGOZZRVMRMKNND-YCMKEVRSSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
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methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 90166249
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl 4-phenyl-1-(propan-2-ylcarbamoyl)piperidine-4-carboxylate
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dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624
(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321363
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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate?
The IUPAC name of dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate (CID 101492863) is dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate is COC(=O)C12CCCC(C(=O)OC)(CC1)N2[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate?
The InChIKey is RGOZZRVMRMKNND-YCMKEVRSSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-18(16(21)23-2)10-7-11-19(20,13-12-18)17(22)24-3/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,18?,19?/m0/s1.
What are the key properties of dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate?
dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate is sourced from PubChem (CID 101492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).