trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate

C19H18ClNO2 — CID 166236046

IUPACtrans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
SMILESO=C(OC1CC(c2ccccc2Cl)C1)[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C19H18ClNO2/c20-18-6-2-1-5-15(18)13-8-14(9-13)23-19(22)17-10-16(17)12-4-3-7-21-11-12/h1-7,11,13-14,16-17H,8-10H2/t13?,14?,16-,17+/m0/s1
InChIKeyOVHJUHSMTWPDMW-YQEWQEHLSA-N
MW327.81 g/mol
LogP4.33
Rot. Bonds4

About trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate

trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate (PubChem CID 166236046) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
PubChem CID166236046
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Nametrans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
SMILESO=C(OC1CC(c2ccccc2Cl)C1)[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C19H18ClNO2/c20-18-6-2-1-5-15(18)13-8-14(9-13)23-19(22)17-10-16(17)12-4-3-7-21-11-12/h1-7,11,13-14,16-17H,8-10H2/t13?,14?,16-,17+/m0/s1
InChIKeyOVHJUHSMTWPDMW-YQEWQEHLSA-N
XLogP4.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate (CID 166236046) is trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate is O=C(OC1CC(c2ccccc2Cl)C1)[C@@H]1C[C@H]1c1cccnc1.
What is the InChIKey of trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate?
The InChIKey is OVHJUHSMTWPDMW-YQEWQEHLSA-N. The full InChI is InChI=1S/C19H18ClNO2/c20-18-6-2-1-5-15(18)13-8-14(9-13)23-19(22)17-10-16(17)12-4-3-7-21-11-12/h1-7,11,13-14,16-17H,8-10H2/t13?,14?,16-,17+/m0/s1.
What are the key properties of trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate?
trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(2-chlorophenyl)cyclobutyl] (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 166236046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).