N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide

C16H21F2NO3 — CID 99826642

IUPACN-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide
SMILESCCO[C@H]1C[C@@](CO)(NC(=O)c2cc(F)ccc2F)C1(C)C
InChIInChI=1S/C16H21F2NO3/c1-4-22-13-8-16(9-20,15(13,2)3)19-14(21)11-7-10(17)5-6-12(11)18/h5-7,13,20H,4,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyHNLOXMRLWGBZGY-BBRMVZONSA-N
MW313.34 g/mol
LogP2.26
Rot. Bonds5

About N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide

N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide (PubChem CID 99826642) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide
PubChem CID99826642
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC NameN-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide
SMILESCCO[C@H]1C[C@@](CO)(NC(=O)c2cc(F)ccc2F)C1(C)C
InChIInChI=1S/C16H21F2NO3/c1-4-22-13-8-16(9-20,15(13,2)3)19-14(21)11-7-10(17)5-6-12(11)18/h5-7,13,20H,4,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyHNLOXMRLWGBZGY-BBRMVZONSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-4-methylthiophene-3-carboxamide
CID 99826689
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]pyridine-2-carboxamide
CID 99826637
N-[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 119034483
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]cyclopropanecarboxamide
CID 99826650
N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2-pyridin-4-ylacetamide
CID 99826458
N-[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119034487
N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
CID 166430899
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
2-(dimethylamino)-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
CID 99826697
N-(2-amino-4-ethoxycyclobutyl)-2,5-difluorobenzamide
CID 66197031
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide?
The IUPAC name of N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide (CID 99826642) is N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide is CCO[C@H]1C[C@@](CO)(NC(=O)c2cc(F)ccc2F)C1(C)C.
What is the InChIKey of N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide?
The InChIKey is HNLOXMRLWGBZGY-BBRMVZONSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-4-22-13-8-16(9-20,15(13,2)3)19-14(21)11-7-10(17)5-6-12(11)18/h5-7,13,20H,4,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1.
What are the key properties of N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide?
N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide has a molecular weight of 313.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2,5-difluorobenzamide is sourced from PubChem (CID 99826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).