N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide

C17H22F2N2O3 — CID 138011722

IUPACN-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCC3(C2)CC3(F)F)c(OC)c1
InChIInChI=1S/C17H22F2N2O3/c1-11(13-5-4-12(23-2)8-14(13)24-3)20-15(22)21-7-6-16(10-21)9-17(16,18)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,22)/t11-,16?/m1/s1
InChIKeyKKVHRCVEGYZGIV-ZVDHGWRTSA-N
MW340.37 g/mol
LogP3.21
Rot. Bonds4

About N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide

N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 138011722) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID138011722
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC NameN-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCC3(C2)CC3(F)F)c(OC)c1
InChIInChI=1S/C17H22F2N2O3/c1-11(13-5-4-12(23-2)8-14(13)24-3)20-15(22)21-7-6-16(10-21)9-17(16,18)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,22)/t11-,16?/m1/s1
InChIKeyKKVHRCVEGYZGIV-ZVDHGWRTSA-N
XLogP3.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide (CID 138011722) is N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide is COc1ccc([C@@H](C)NC(=O)N2CCC3(C2)CC3(F)F)c(OC)c1.
What is the InChIKey of N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is KKVHRCVEGYZGIV-ZVDHGWRTSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-11(13-5-4-12(23-2)8-14(13)24-3)20-15(22)21-7-6-16(10-21)9-17(16,18)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,22)/t11-,16?/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide?
N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoro-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 138011722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).