methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate

C15H17NO2 — CID 138982136

IUPACmethyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C15H17NO2/c1-18-15(17)14-10-12(11-6-3-2-4-7-11)13-8-5-9-16(13)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyRWRAOAVZKQFBRE-STQMWFEESA-N
MW243.31 g/mol
LogP2.31
Rot. Bonds2

About methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate

methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate (PubChem CID 138982136) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
PubChem CID138982136
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C15H17NO2/c1-18-15(17)14-10-12(11-6-3-2-4-7-11)13-8-5-9-16(13)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyRWRAOAVZKQFBRE-STQMWFEESA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
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methyl 1-benzylpyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The IUPAC name of methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate (CID 138982136) is methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate.
What is the SMILES notation for methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The canonical SMILES for methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCN12.
What is the InChIKey of methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The InChIKey is RWRAOAVZKQFBRE-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO2/c1-18-15(17)14-10-12(11-6-3-2-4-7-11)13-8-5-9-16(13)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 138982136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).