methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate

C19H22O4 — CID 100959867

IUPACmethyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CC[C@@]3(OCc4ccccc4)C[C@H]3C2)CC1=O
InChIInChI=1S/C19H22O4/c1-22-17(21)19(11-16(19)20)14-7-8-18(10-15(18)9-14)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14?,15-,18-,19?/m1/s1
InChIKeyHKMRDLQFKNCLOH-NRXYVGEYSA-N
MW314.38 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate

methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate (PubChem CID 100959867) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
PubChem CID100959867
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namemethyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CC[C@@]3(OCc4ccccc4)C[C@H]3C2)CC1=O
InChIInChI=1S/C19H22O4/c1-22-17(21)19(11-16(19)20)14-7-8-18(10-15(18)9-14)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14?,15-,18-,19?/m1/s1
InChIKeyHKMRDLQFKNCLOH-NRXYVGEYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
CID 162401506
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
CID 102349340
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate
CID 143776857
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
methyl (2R)-1-(2-phenylacetyl)-2-phenylmethoxypyrrolidine-2-carboxylate
CID 175092778
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate (CID 100959867) is methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate is COC(=O)C1(C2CC[C@@]3(OCc4ccccc4)C[C@H]3C2)CC1=O.
What is the InChIKey of methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate?
The InChIKey is HKMRDLQFKNCLOH-NRXYVGEYSA-N. The full InChI is InChI=1S/C19H22O4/c1-22-17(21)19(11-16(19)20)14-7-8-18(10-15(18)9-14)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14?,15-,18-,19?/m1/s1.
What are the key properties of methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate?
methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100959867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).