cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate

C16H20O2 — CID 101163595

IUPACcis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCC[C@@]1(c2ccccc2)C(=C(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O2/c1-5-16(12-9-7-6-8-10-12)13(11(2)3)14(16)15(17)18-4/h6-10,14H,5H2,1-4H3/t14-,16-/m1/s1
InChIKeyOIXQTTIDGADXST-GDBMZVCRSA-N
MW244.33 g/mol
LogP3.47
Rot. Bonds3

About cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate (PubChem CID 101163595) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
PubChem CID101163595
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namecis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCC[C@@]1(c2ccccc2)C(=C(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O2/c1-5-16(12-9-7-6-8-10-12)13(11(2)3)14(16)15(17)18-4/h6-10,14H,5H2,1-4H3/t14-,16-/m1/s1
InChIKeyOIXQTTIDGADXST-GDBMZVCRSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 10647641
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
CID 165341801
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
methyl 2-phenyl-2-pyrrol-1-ylcyclopropane-1-carboxylate
CID 134918881
methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988121
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate (CID 101163595) is cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate is CC[C@@]1(c2ccccc2)C(=C(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate?
The InChIKey is OIXQTTIDGADXST-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H20O2/c1-5-16(12-9-7-6-8-10-12)13(11(2)3)14(16)15(17)18-4/h6-10,14H,5H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 101163595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).