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

C20H19F2NO4 — CID 120678568

IUPACcis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C(Oc1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C20H19F2NO4/c21-16-9-8-15(11-17(16)22)27-18(12-4-2-1-3-5-12)19(24)23-14-7-6-13(10-14)20(25)26/h1-5,8-9,11,13-14,18H,6-7,10H2,(H,23,24)(H,25,26)/t13-,14+,18?/m1/s1
InChIKeyRTPWBHDQFPTFJT-RMAOKOMNSA-N
MW375.37 g/mol
LogP3.45
Rot. Bonds6

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

cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678568) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678568
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Namecis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C(Oc1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C20H19F2NO4/c21-16-9-8-15(11-17(16)22)27-18(12-4-2-1-3-5-12)19(24)23-14-7-6-13(10-14)20(25)26/h1-5,8-9,11,13-14,18H,6-7,10H2,(H,23,24)(H,25,26)/t13-,14+,18?/m1/s1
InChIKeyRTPWBHDQFPTFJT-RMAOKOMNSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
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CID 9417632
2-(3,4-difluorophenoxy)-2-phenyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511547
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120674983
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
2-(3,4-difluorophenoxy)-N-[2-(methylamino)propyl]-2-phenylacetamide
CID 120830171
N-[2-(benzylamino)-2-oxoethyl]-2-(3,4-difluorophenoxy)-2-phenylacetamide
CID 86897436
N-(2-methylpiperidin-4-yl)-2-phenyl-2-(3-propan-2-ylphenoxy)acetamide
CID 120601037
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenoxy-2-phenylacetamide;hydrochloride
CID 119457115
3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid (CID 120678568) is cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C(Oc1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is RTPWBHDQFPTFJT-RMAOKOMNSA-N. The full InChI is InChI=1S/C20H19F2NO4/c21-16-9-8-15(11-17(16)22)27-18(12-4-2-1-3-5-12)19(24)23-14-7-6-13(10-14)20(25)26/h1-5,8-9,11,13-14,18H,6-7,10H2,(H,23,24)(H,25,26)/t13-,14+,18?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).