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

C17H21NO5 — CID 120678358

IUPACcis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5/c1-10(19)12-4-3-5-15(9-12)23-11(2)16(20)18-14-7-6-13(8-14)17(21)22/h3-5,9,11,13-14H,6-8H2,1-2H3,(H,18,20)(H,21,22)/t11?,13-,14+/m1/s1
InChIKeyWCRKSUJGAOOGGD-WLPIGLKUSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds6

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

cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120678358) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120678358
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namecis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5/c1-10(19)12-4-3-5-15(9-12)23-11(2)16(20)18-14-7-6-13(8-14)17(21)22/h3-5,9,11,13-14H,6-8H2,1-2H3,(H,18,20)(H,21,22)/t11?,13-,14+/m1/s1
InChIKeyWCRKSUJGAOOGGD-WLPIGLKUSA-N
XLogP2.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120674983
3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903020
1-[2-(3-acetylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119113818
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
(2S)-2-(3-chlorophenoxy)-N-cyclopropylpropanamide
CID 7722254
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
(2S)-2-(3-acetylphenoxy)-N-[(2R)-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 95771838

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 120678358) is cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC(=O)c1cccc(OC(C)C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is WCRKSUJGAOOGGD-WLPIGLKUSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(19)12-4-3-5-15(9-12)23-11(2)16(20)18-14-7-6-13(8-14)17(21)22/h3-5,9,11,13-14H,6-8H2,1-2H3,(H,18,20)(H,21,22)/t11?,13-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).