cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid

C17H19F2NO3 — CID 122108651

IUPACcis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C17H19F2NO3/c18-12-3-1-4-13(19)14(12)17(7-2-8-17)16(23)20-11-6-5-10(9-11)15(21)22/h1,3-4,10-11H,2,5-9H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyDYFKRZURWCXKAN-WDEREUQCSA-N
MW323.34 g/mol
LogP2.76
Rot. Bonds4

About cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 122108651) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID122108651
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Namecis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C17H19F2NO3/c18-12-3-1-4-13(19)14(12)17(7-2-8-17)16(23)20-11-6-5-10(9-11)15(21)22/h1,3-4,10-11H,2,5-9H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyDYFKRZURWCXKAN-WDEREUQCSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

3-[(1-phenylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030740
cis-(1R,3S)-3-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677886
N-cyclopropyl-1-(2-fluorophenyl)cyclobutane-1-carboxamide
CID 110437552
cis-(1S,3R)-3-[[1-(2-methylphenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676617
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107
cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675228
3-[(2-fluoro-6-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107013675
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
N-cyclopropyl-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 53016800
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 122109348
cis-(1S,3R)-3-[(2-fluoro-6-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675723
cis-(1S,3R)-3-[[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674963

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid (CID 122108651) is cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3c(F)cccc3F)CCC2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is DYFKRZURWCXKAN-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-12-3-1-4-13(19)14(12)17(7-2-8-17)16(23)20-11-6-5-10(9-11)15(21)22/h1,3-4,10-11H,2,5-9H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 122108651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).