ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate

C19H21FN2O2 — CID 90209354

IUPACethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCNc1ccc([C@H]2[C@H](C(=O)OCC)[C@@H]2c2ccccc2F)cn1
InChIInChI=1S/C19H21FN2O2/c1-3-21-15-10-9-12(11-22-15)16-17(18(16)19(23)24-4-2)13-7-5-6-8-14(13)20/h5-11,16-18H,3-4H2,1-2H3,(H,21,22)/t16-,17-,18+/m1/s1
InChIKeyOKSNBVSTIIEONU-KURKYZTESA-N
MW328.39 g/mol
LogP3.71
Rot. Bonds6

About ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate

ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 90209354) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID90209354
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Nameethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCNc1ccc([C@H]2[C@H](C(=O)OCC)[C@@H]2c2ccccc2F)cn1
InChIInChI=1S/C19H21FN2O2/c1-3-21-15-10-9-12(11-22-15)16-17(18(16)19(23)24-4-2)13-7-5-6-8-14(13)20/h5-11,16-18H,3-4H2,1-2H3,(H,21,22)/t16-,17-,18+/m1/s1
InChIKeyOKSNBVSTIIEONU-KURKYZTESA-N
XLogP3.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate (CID 90209354) is ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate is CCNc1ccc([C@H]2[C@H](C(=O)OCC)[C@@H]2c2ccccc2F)cn1.
What is the InChIKey of ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is OKSNBVSTIIEONU-KURKYZTESA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-3-21-15-10-9-12(11-22-15)16-17(18(16)19(23)24-4-2)13-7-5-6-8-14(13)20/h5-11,16-18H,3-4H2,1-2H3,(H,21,22)/t16-,17-,18+/m1/s1.
What are the key properties of ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 90209354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).