methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate

C19H21NO3 — CID 100733384

IUPACmethyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2[C@@H]3CC[C@@H]2C=C(c2ccccc2)C3)CC1
InChIInChI=1S/C19H21NO3/c1-23-18(22)19(9-10-19)17(21)20-15-7-8-16(20)12-14(11-15)13-5-3-2-4-6-13/h2-6,11,15-16H,7-10,12H2,1H3/t15-,16-/m1/s1
InChIKeyZBEYYOQLQRWLMA-HZPDHXFCSA-N
MW311.38 g/mol
LogP2.79
Rot. Bonds3

About methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate

methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate (PubChem CID 100733384) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate
PubChem CID100733384
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2[C@@H]3CC[C@@H]2C=C(c2ccccc2)C3)CC1
InChIInChI=1S/C19H21NO3/c1-23-18(22)19(9-10-19)17(21)20-15-7-8-16(20)12-14(11-15)13-5-3-2-4-6-13/h2-6,11,15-16H,7-10,12H2,1H3/t15-,16-/m1/s1
InChIKeyZBEYYOQLQRWLMA-HZPDHXFCSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 124842831
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
5-methyl-N-[2-oxo-2-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethyl]thiophene-2-carboxamide
CID 155944420
2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
CID 67175440
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
methyl (3-phenylcyclobut-2-en-1-yl) carbonate
CID 16656104
methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate
CID 136532014
methyl 1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropane-1-carboxylate
CID 118093547

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate (CID 100733384) is methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2[C@@H]3CC[C@@H]2C=C(c2ccccc2)C3)CC1.
What is the InChIKey of methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is ZBEYYOQLQRWLMA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-18(22)19(9-10-19)17(21)20-15-7-8-16(20)12-14(11-15)13-5-3-2-4-6-13/h2-6,11,15-16H,7-10,12H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100733384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).