trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

C18H18BrFN2O2 — CID 139367411

IUPACtrans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cc(Br)ccc2F)nc1
InChIInChI=1S/C18H18BrFN2O2/c1-2-24-18(23)15-8-14(15)11-3-6-17(21-9-11)22-10-12-7-13(19)4-5-16(12)20/h3-7,9,14-15H,2,8,10H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyLSGVYOXVGBWWNH-CABCVRRESA-N
MW393.26 g/mol
LogP4.26
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 139367411) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID139367411
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Nametrans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cc(Br)ccc2F)nc1
InChIInChI=1S/C18H18BrFN2O2/c1-2-24-18(23)15-8-14(15)11-3-6-17(21-9-11)22-10-12-7-13(19)4-5-16(12)20/h3-7,9,14-15H,2,8,10H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyLSGVYOXVGBWWNH-CABCVRRESA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (CID 139367411) is trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cc(Br)ccc2F)nc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is LSGVYOXVGBWWNH-CABCVRRESA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c1-2-24-18(23)15-8-14(15)11-3-6-17(21-9-11)22-10-12-7-13(19)4-5-16(12)20/h3-7,9,14-15H,2,8,10H2,1H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 393.26 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139367411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).