trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H19ClO2 — CID 12881554

IUPACtrans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](/C=C(\Cl)c2ccccc2)C1(C)C
InChIInChI=1S/C16H19ClO2/c1-4-19-15(18)14-12(16(14,2)3)10-13(17)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/b13-10-/t12-,14-/m0/s1
InChIKeyTXSLRJKVDMLCFN-HPCSDQSLSA-N
MW278.78 g/mol
LogP4.10
Rot. Bonds4

About trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12881554) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12881554
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Nametrans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](/C=C(\Cl)c2ccccc2)C1(C)C
InChIInChI=1S/C16H19ClO2/c1-4-19-15(18)14-12(16(14,2)3)10-13(17)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/b13-10-/t12-,14-/m0/s1
InChIKeyTXSLRJKVDMLCFN-HPCSDQSLSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
ethyl 3-(2,2-dichloroethenyl)-2-methyl-2-(2-phenylethyl)cyclopropane-1-carboxylate
CID 25112883
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
naphthalen-1-ylmethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134096567
(2-methyl-3-phenylphenyl)methyl 3-[(E)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20605263
cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88702546

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 12881554) is trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](/C=C(\Cl)c2ccccc2)C1(C)C.
What is the InChIKey of trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is TXSLRJKVDMLCFN-HPCSDQSLSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-4-19-15(18)14-12(16(14,2)3)10-13(17)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/b13-10-/t12-,14-/m0/s1.
What are the key properties of trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 278.78 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12881554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).