ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate

C20H20ClNO2 — CID 86721170

IUPACethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@H]1c1ccnc(C2CC2)c1
InChIInChI=1S/C20H20ClNO2/c1-2-24-20(23)19-17(13-4-3-5-15(21)10-13)18(19)14-8-9-22-16(11-14)12-6-7-12/h3-5,8-12,17-19H,2,6-7H2,1H3/t17-,18-,19-/m1/s1
InChIKeyJOZNRLAIYNLSDR-GUDVDZBRSA-N
MW341.84 g/mol
LogP4.67
Rot. Bonds5

About ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate

ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate (PubChem CID 86721170) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
PubChem CID86721170
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Nameethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@H]1c1ccnc(C2CC2)c1
InChIInChI=1S/C20H20ClNO2/c1-2-24-20(23)19-17(13-4-3-5-15(21)10-13)18(19)14-8-9-22-16(11-14)12-6-7-12/h3-5,8-12,17-19H,2,6-7H2,1H3/t17-,18-,19-/m1/s1
InChIKeyJOZNRLAIYNLSDR-GUDVDZBRSA-N
XLogP4.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate (CID 86721170) is ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@H]1c1ccnc(C2CC2)c1.
What is the InChIKey of ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate?
The InChIKey is JOZNRLAIYNLSDR-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-24-20(23)19-17(13-4-3-5-15(21)10-13)18(19)14-8-9-22-16(11-14)12-6-7-12/h3-5,8-12,17-19H,2,6-7H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 86721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).