methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate

C18H21NO2 — CID 101111302

IUPACmethyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C=C[C@H](N1[C@@H](C)c1ccccc1)C21CC1
InChIInChI=1S/C18H21NO2/c1-12(13-6-4-3-5-7-13)19-15-9-8-14(18(15)10-11-18)16(19)17(20)21-2/h3-9,12,14-16H,10-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
InChIKeyKWGCIPNUTZRDOM-QCEMKRCNSA-N
MW283.37 g/mol
LogP2.94
Rot. Bonds3

About methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate

methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate (PubChem CID 101111302) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
PubChem CID101111302
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C=C[C@H](N1[C@@H](C)c1ccccc1)C21CC1
InChIInChI=1S/C18H21NO2/c1-12(13-6-4-3-5-7-13)19-15-9-8-14(18(15)10-11-18)16(19)17(20)21-2/h3-9,12,14-16H,10-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
InChIKeyKWGCIPNUTZRDOM-QCEMKRCNSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl (1R,3S,4S,6R)-6-acetyloxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598926
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598925
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl 3-(methoxymethyl)-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 76664588
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate (CID 101111302) is methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate is COC(=O)[C@H]1[C@@H]2C=C[C@H](N1[C@@H](C)c1ccccc1)C21CC1.
What is the InChIKey of methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate?
The InChIKey is KWGCIPNUTZRDOM-QCEMKRCNSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(13-6-4-3-5-7-13)19-15-9-8-14(18(15)10-11-18)16(19)17(20)21-2/h3-9,12,14-16H,10-11H2,1-2H3/t12-,14-,15-,16+/m0/s1.
What are the key properties of methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate?
methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate is sourced from PubChem (CID 101111302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).