ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate

C17H16ClNO2 — CID 86721177

IUPACethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16-14(11-6-4-3-5-7-11)15(16)12-8-13(18)10-19-9-12/h3-10,14-16H,2H2,1H3/t14-,15-,16-/m1/s1
InChIKeyRDOYHRGQKKMPTI-BZUAXINKSA-N
MW301.77 g/mol
LogP3.80
Rot. Bonds4

About ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 86721177) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
PubChem CID86721177
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Nameethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16-14(11-6-4-3-5-7-11)15(16)12-8-13(18)10-19-9-12/h3-10,14-16H,2H2,1H3/t14-,15-,16-/m1/s1
InChIKeyRDOYHRGQKKMPTI-BZUAXINKSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
CID 90071074
ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
CID 170693953
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
CID 86721170
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate
CID 142718697
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide
CID 161458555
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate (CID 86721177) is ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(Cl)c1.
What is the InChIKey of ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is RDOYHRGQKKMPTI-BZUAXINKSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-2-21-17(20)16-14(11-6-4-3-5-7-11)15(16)12-8-13(18)10-19-9-12/h3-10,14-16H,2H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 301.77 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 86721177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).