trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide

C20H25F2NO2 — CID 97076593

IUPACtrans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)[C@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C20H25F2NO2/c21-17-6-4-5-14(18(17)22)15-11-16(15)19(24)23-13-7-10-25-20(12-13)8-2-1-3-9-20/h4-6,13,15-16H,1-3,7-12H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyCSXSIZVRBJYVDK-BMFZPTHFSA-N
MW349.42 g/mol
LogP4.07
Rot. Bonds3

About trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide (PubChem CID 97076593) has the molecular formula C20H25F2NO2 and a molecular weight of 349.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
PubChem CID97076593
Molecular FormulaC20H25F2NO2
Molecular Weight349.42 g/mol
Exact Mass349.19
IUPAC Nametrans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)[C@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C20H25F2NO2/c21-17-6-4-5-14(18(17)22)15-11-16(15)19(24)23-13-7-10-25-20(12-13)8-2-1-3-9-20/h4-6,13,15-16H,1-3,7-12H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyCSXSIZVRBJYVDK-BMFZPTHFSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide (CID 97076593) is trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide is O=C(N[C@@H]1CCOC2(CCCCC2)C1)[C@H]1C[C@@H]1c1cccc(F)c1F.
What is the InChIKey of trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide?
The InChIKey is CSXSIZVRBJYVDK-BMFZPTHFSA-N. The full InChI is InChI=1S/C20H25F2NO2/c21-17-6-4-5-14(18(17)22)15-11-16(15)19(24)23-13-7-10-25-20(12-13)8-2-1-3-9-20/h4-6,13,15-16H,1-3,7-12H2,(H,23,24)/t13-,15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).