cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid

C16H19F2NO4 — CID 120675535

IUPACcis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(F)cc1F)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F2NO4/c17-11-4-6-14(13(18)9-11)23-7-1-2-15(20)19-12-5-3-10(8-12)16(21)22/h4,6,9-10,12H,1-3,5,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m0/s1
InChIKeyMKOSSGNCTYQPHI-CMPLNLGQSA-N
MW327.33 g/mol
LogP2.49
Rot. Bonds7

About cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120675535) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120675535
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namecis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(F)cc1F)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F2NO4/c17-11-4-6-14(13(18)9-11)23-7-1-2-15(20)19-12-5-3-10(8-12)16(21)22/h4,6,9-10,12H,1-3,5,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m0/s1
InChIKeyMKOSSGNCTYQPHI-CMPLNLGQSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675579
3-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030131
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 162632420
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
CID 107690083
cis-(1R,3S)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678903
cis-(1S,3R)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676845
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526
cis-(1R,3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120679011
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030116
cis-(1R,3S)-3-(5-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 106322808
cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid
CID 120690511

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid (CID 120675535) is cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid is O=C(CCCOc1ccc(F)cc1F)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is MKOSSGNCTYQPHI-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-11-4-6-14(13(18)9-11)23-7-1-2-15(20)19-12-5-3-10(8-12)16(21)22/h4,6,9-10,12H,1-3,5,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).