N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

C16H27F2NO3 — CID 129401835

IUPACN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCCO[C@H]1C[C@@](O)(CNC(=O)C2CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C16H27F2NO3/c1-4-22-12-9-15(21,14(12,2)3)10-19-13(20)11-5-7-16(17,18)8-6-11/h11-12,21H,4-10H2,1-3H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyNVRDZJRCXIGQJH-SWLSCSKDSA-N
MW319.39 g/mol
LogP2.49
Rot. Bonds5

About N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 129401835) has the molecular formula C16H27F2NO3 and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID129401835
Molecular FormulaC16H27F2NO3
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC NameN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCCO[C@H]1C[C@@](O)(CNC(=O)C2CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C16H27F2NO3/c1-4-22-12-9-15(21,14(12,2)3)10-19-13(20)11-5-7-16(17,18)8-6-11/h11-12,21H,4-10H2,1-3H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyNVRDZJRCXIGQJH-SWLSCSKDSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 129401835) is N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is CCO[C@H]1C[C@@](O)(CNC(=O)C2CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is NVRDZJRCXIGQJH-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H27F2NO3/c1-4-22-12-9-15(21,14(12,2)3)10-19-13(20)11-5-7-16(17,18)8-6-11/h11-12,21H,4-10H2,1-3H3,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 129401835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).