trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate

C12H17NO3 — CID 71274319

IUPACtrans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C1N=CC=CC1OC
InChIInChI=1S/C12H17NO3/c1-3-16-12(14)9-7-8(9)11-10(15-2)5-4-6-13-11/h4-6,8-11H,3,7H2,1-2H3/t8-,9-,10?,11?/m0/s1
InChIKeyNWFURXQCMCDMHH-SAAXCQNUSA-N
MW223.27 g/mol
LogP1.21
Rot. Bonds4

About trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate (PubChem CID 71274319) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate
PubChem CID71274319
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametrans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C1N=CC=CC1OC
InChIInChI=1S/C12H17NO3/c1-3-16-12(14)9-7-8(9)11-10(15-2)5-4-6-13-11/h4-6,8-11H,3,7H2,1-2H3/t8-,9-,10?,11?/m0/s1
InChIKeyNWFURXQCMCDMHH-SAAXCQNUSA-N
XLogP1.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate (CID 71274319) is trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C1N=CC=CC1OC.
What is the InChIKey of trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate?
The InChIKey is NWFURXQCMCDMHH-SAAXCQNUSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(14)9-7-8(9)11-10(15-2)5-4-6-13-11/h4-6,8-11H,3,7H2,1-2H3/t8-,9-,10?,11?/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71274319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).