(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone

C14H21F2NO — CID 128539680

IUPAC(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone
SMILESCC1(C)CN(C(=O)C2CC(F)(F)C2)C2CCCC21
InChIInChI=1S/C14H21F2NO/c1-13(2)8-17(11-5-3-4-10(11)13)12(18)9-6-14(15,16)7-9/h9-11H,3-8H2,1-2H3
InChIKeyRTIMIXPXKGEHSH-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.07
Rot. Bonds1

About (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone

(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone (PubChem CID 128539680) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone
PubChem CID128539680
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone
SMILESCC1(C)CN(C(=O)C2CC(F)(F)C2)C2CCCC21
InChIInChI=1S/C14H21F2NO/c1-13(2)8-17(11-5-3-4-10(11)13)12(18)9-6-14(15,16)7-9/h9-11H,3-8H2,1-2H3
InChIKeyRTIMIXPXKGEHSH-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid
CID 128529437
(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone
CID 128539513
[2-(aminomethyl)pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 119634302
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
cyclobutyl-(3-fluoro-3-methylazetidin-1-yl)methanone
CID 130890914
1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 136587944
(3,3-difluorocyclobutyl)-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 176702301
[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone
CID 126454718
2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-methylpropanal
CID 130949191
7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 136587938
1-[3-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-oxopropyl]-4-hydroxy-6-methylpyridin-2-one
CID 136587937
1-cyclopropylsulfonyl-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole
CID 128512397

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone (CID 128539680) is (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone is CC1(C)CN(C(=O)C2CC(F)(F)C2)C2CCCC21.
What is the InChIKey of (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone?
The InChIKey is RTIMIXPXKGEHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-13(2)8-17(11-5-3-4-10(11)13)12(18)9-6-14(15,16)7-9/h9-11H,3-8H2,1-2H3.
What are the key properties of (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone?
(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone has a molecular weight of 257.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone is sourced from PubChem (CID 128539680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).