cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid

C15H17BrFNO4 — CID 120675875

IUPACcis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H17BrFNO4/c1-8(22-13-5-3-10(17)7-12(13)16)14(19)18-11-4-2-9(6-11)15(20)21/h3,5,7-9,11H,2,4,6H2,1H3,(H,18,19)(H,20,21)/t8?,9-,11+/m0/s1
InChIKeyQEAHXBPBPSHIIO-CAWIPBJDSA-N
MW374.21 g/mol
LogP2.72
Rot. Bonds5

About cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120675875) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120675875
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Namecis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H17BrFNO4/c1-8(22-13-5-3-10(17)7-12(13)16)14(19)18-11-4-2-9(6-11)15(20)21/h3,5,7-9,11H,2,4,6H2,1H3,(H,18,19)(H,20,21)/t8?,9-,11+/m0/s1
InChIKeyQEAHXBPBPSHIIO-CAWIPBJDSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-bromo-4-fluorophenoxy)propanamide;hydrochloride
CID 119457092
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
3-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030131
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
CID 55562209
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894
2-(2-chloro-4-fluorophenoxy)-N-(4-methylcyclohexyl)propanamide
CID 78840990
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525763
2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
CID 119203508
cis-(1R,3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120679011

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 120675875) is cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC(Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is QEAHXBPBPSHIIO-CAWIPBJDSA-N. The full InChI is InChI=1S/C15H17BrFNO4/c1-8(22-13-5-3-10(17)7-12(13)16)14(19)18-11-4-2-9(6-11)15(20)21/h3,5,7-9,11H,2,4,6H2,1H3,(H,18,19)(H,20,21)/t8?,9-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 374.21 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).