cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H21F2NO4 — CID 120678235

IUPACcis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NC(=O)C2(c3ccc(F)cc3F)CCOCC2)C1
InChIInChI=1S/C18H21F2NO4/c19-12-2-4-14(15(20)10-12)18(5-7-25-8-6-18)17(24)21-13-3-1-11(9-13)16(22)23/h2,4,10-11,13H,1,3,5-9H2,(H,21,24)(H,22,23)/t11-,13+/m1/s1
InChIKeyWMFUGPHSGQNFRM-YPMHNXCESA-N
MW353.37 g/mol
LogP2.38
Rot. Bonds4

About cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678235) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678235
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Namecis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NC(=O)C2(c3ccc(F)cc3F)CCOCC2)C1
InChIInChI=1S/C18H21F2NO4/c19-12-2-4-14(15(20)10-12)18(5-7-25-8-6-18)17(24)21-13-3-1-11(9-13)16(22)23/h2,4,10-11,13H,1,3,5-9H2,(H,21,24)(H,22,23)/t11-,13+/m1/s1
InChIKeyWMFUGPHSGQNFRM-YPMHNXCESA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230001
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
cis-(1R,3S)-3-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677486
4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid
CID 122032249
cis-(1R,3S)-3-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677886
cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 122108651
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305
2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109753
4-(4-fluorophenyl)-N-(3-methylcyclohexyl)oxane-4-carboxamide
CID 60582793
cis-(1S,3R)-3-[[1-(2-methylphenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676617
cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678040
4-(2,4-difluorophenyl)-N-(3-hydroxy-4-pyridinyl)oxane-4-carboxamide
CID 86786273

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678235) is cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](NC(=O)C2(c3ccc(F)cc3F)CCOCC2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is WMFUGPHSGQNFRM-YPMHNXCESA-N. The full InChI is InChI=1S/C18H21F2NO4/c19-12-2-4-14(15(20)10-12)18(5-7-25-8-6-18)17(24)21-13-3-1-11(9-13)16(22)23/h2,4,10-11,13H,1,3,5-9H2,(H,21,24)(H,22,23)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).