trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate

C19H20FNO2 — CID 123461582

IUPACtrans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(NCc2ccccc2)c1
InChIInChI=1S/C19H20FNO2/c1-2-23-19(22)16-11-15(16)14-8-9-17(20)18(10-14)21-12-13-6-4-3-5-7-13/h3-10,15-16,21H,2,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyCSEAKZJDYIBAGQ-JKSUJKDBSA-N
MW313.37 g/mol
LogP4.10
Rot. Bonds6

About trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 123461582) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID123461582
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Nametrans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(NCc2ccccc2)c1
InChIInChI=1S/C19H20FNO2/c1-2-23-19(22)16-11-15(16)14-8-9-17(20)18(10-14)21-12-13-6-4-3-5-7-13/h3-10,15-16,21H,2,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyCSEAKZJDYIBAGQ-JKSUJKDBSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate (CID 123461582) is trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(NCc2ccccc2)c1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is CSEAKZJDYIBAGQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-2-23-19(22)16-11-15(16)14-8-9-17(20)18(10-14)21-12-13-6-4-3-5-7-13/h3-10,15-16,21H,2,11-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).