trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate

C14H16O2 — CID 10703941

IUPACtrans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
SMILESC/C=C1/[C@H](C)[C@@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4-/t10-,14+/m0/s1
InChIKeyZCRXUDQKJCSOHD-LWZYNZQGSA-N
MW216.28 g/mol
LogP2.69
Rot. Bonds2

About trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate

trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate (PubChem CID 10703941) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
PubChem CID10703941
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nametrans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
SMILESC/C=C1/[C@H](C)[C@@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4-/t10-,14+/m0/s1
InChIKeyZCRXUDQKJCSOHD-LWZYNZQGSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.69
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

trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10584832
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate
CID 102035757
dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
CID 12722356
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl (2R)-2-phenyloxolane-2-carboxylate
CID 167251855

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate (CID 10703941) is trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate is C/C=C1/[C@H](C)[C@@]1(C(=O)OC)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZCRXUDQKJCSOHD-LWZYNZQGSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4-/t10-,14+/m0/s1.
What are the key properties of trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 10703941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).