cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H17NO4 — CID 166242258

IUPACcis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCc1ccoc1
InChIInChI=1S/C13H17NO4/c1-13(2)9(10(13)12(16)17)11(15)14-5-3-8-4-6-18-7-8/h4,6-7,9-10H,3,5H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyTWJPOLRLVAXHNA-ZJUUUORDSA-N
MW251.28 g/mol
LogP1.30
Rot. Bonds5

About cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 166242258) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID166242258
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namecis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCc1ccoc1
InChIInChI=1S/C13H17NO4/c1-13(2)9(10(13)12(16)17)11(15)14-5-3-8-4-6-18-7-8/h4,6-7,9-10H,3,5H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyTWJPOLRLVAXHNA-ZJUUUORDSA-N
XLogP1.30
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 166242258) is cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCc1ccoc1.
What is the InChIKey of cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is TWJPOLRLVAXHNA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)9(10(13)12(16)17)11(15)14-5-3-8-4-6-18-7-8/h4,6-7,9-10H,3,5H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.30, 5 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-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 166242258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).