cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C15H17NO5 — CID 122066114

IUPACcis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2c1OCCO2
InChIInChI=1S/C15H17NO5/c1-15(2)10(11(15)14(18)19)13(17)16-8-4-3-5-9-12(8)21-7-6-20-9/h3-5,10-11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyJYVANSHLQBMHDZ-MNOVXSKESA-N
MW291.30 g/mol
LogP1.75
Rot. Bonds3

About cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066114) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066114
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namecis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2c1OCCO2
InChIInChI=1S/C15H17NO5/c1-15(2)10(11(15)14(18)19)13(17)16-8-4-3-5-9-12(8)21-7-6-20-9/h3-5,10-11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyJYVANSHLQBMHDZ-MNOVXSKESA-N
XLogP1.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]-1-cyclohexanecarboxylic acid
CID 2862450
6-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4746352
6-(2,5-Dimethoxy-phenylcarbamoyl)-cyclohex-3-enecarboxylic acid
CID 776387
2-[1-[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 3680213
5-(3,4-Dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2814892
6-[(2-Ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2919279
2-[(2-Ethoxy-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54868318
3-[(2-Ethoxy-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835214
3-[[3-(Difluoromethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835785
3-[[2-(Difluoromethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836689
3-[(4-Fluoro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836953
3-[(2-Fluoro-5-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 80211839

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066114) is cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2c1OCCO2.
What is the InChIKey of cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JYVANSHLQBMHDZ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(2)10(11(15)14(18)19)13(17)16-8-4-3-5-9-12(8)21-7-6-20-9/h3-5,10-11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.75, 3 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-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).