3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid

C17H21F2NO3S — CID 155770403

IUPAC3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC(F)(F)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H21F2NO3S/c18-17(19)8-16(9-17,15(22)23)10-20-14(21)13-7-11-5-3-1-2-4-6-12(11)24-13/h7H,1-6,8-10H2,(H,20,21)(H,22,23)
InChIKeyGTJCLDVALLKMKB-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.64
Rot. Bonds4

About 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid

3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 155770403) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID155770403
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Name3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC(F)(F)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H21F2NO3S/c18-17(19)8-16(9-17,15(22)23)10-20-14(21)13-7-11-5-3-1-2-4-6-12(11)24-13/h7H,1-6,8-10H2,(H,20,21)(H,22,23)
InChIKeyGTJCLDVALLKMKB-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
N-[(3-methyloxetan-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78957753
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-[[1-(azetidin-1-ylmethyl)cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770317
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 120890583
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106118052
1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369479

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid (CID 155770403) is 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC(F)(F)C1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GTJCLDVALLKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c18-17(19)8-16(9-17,15(22)23)10-20-14(21)13-7-11-5-3-1-2-4-6-12(11)24-13/h7H,1-6,8-10H2,(H,20,21)(H,22,23).
What are the key properties of 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 357.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).