methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate

C17H24N2O2 — CID 177139542

IUPACmethyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H]2C[C@H]1C(C)N([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-11(13-7-5-4-6-8-13)19-10-14-9-15(12(19)2)16(18-14)17(20)21-3/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t11-,12?,14+,15-,16+/m0/s1
InChIKeyDHTHADZPQNVSBV-MKYWMUNHSA-N
MW288.39 g/mol
LogP1.97
Rot. Bonds3

About methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate

methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 177139542) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate
PubChem CID177139542
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H]2C[C@H]1C(C)N([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-11(13-7-5-4-6-8-13)19-10-14-9-15(12(19)2)16(18-14)17(20)21-3/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t11-,12?,14+,15-,16+/m0/s1
InChIKeyDHTHADZPQNVSBV-MKYWMUNHSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11280349
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10860635
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate (CID 177139542) is methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1N[C@@H]2C[C@H]1C(C)N([C@@H](C)c1ccccc1)C2.
What is the InChIKey of methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is DHTHADZPQNVSBV-MKYWMUNHSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(13-7-5-4-6-8-13)19-10-14-9-15(12(19)2)16(18-14)17(20)21-3/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t11-,12?,14+,15-,16+/m0/s1.
What are the key properties of methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 177139542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).