cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H18FNO5 — CID 98762700

IUPACcis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)N[C@H](CC(=O)O)c2cccc(F)c2)[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO5/c1-16(2)12(13(16)15(22)23)14(21)18-10(7-11(19)20)8-4-3-5-9(17)6-8/h3-6,10,12-13H,7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12+,13-/m1/s1
InChIKeyYVTSUSGPMYUCMK-KGYLQXTDSA-N
MW323.32 g/mol
LogP1.81
Rot. Bonds6

About cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 98762700) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID98762700
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namecis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)N[C@H](CC(=O)O)c2cccc(F)c2)[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO5/c1-16(2)12(13(16)15(22)23)14(21)18-10(7-11(19)20)8-4-3-5-9(17)6-8/h3-6,10,12-13H,7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12+,13-/m1/s1
InChIKeyYVTSUSGPMYUCMK-KGYLQXTDSA-N
XLogP1.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 124774178
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 97310726
cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066942
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
2-[1,2-bis(3-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975659
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 51361765
ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
CID 163413081

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 98762700) is cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)N[C@H](CC(=O)O)c2cccc(F)c2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YVTSUSGPMYUCMK-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-16(2)12(13(16)15(22)23)14(21)18-10(7-11(19)20)8-4-3-5-9(17)6-8/h3-6,10,12-13H,7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12+,13-/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 98762700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).