cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid

C16H17F2NO2 — CID 22841210

IUPACcis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESC#CCn1ccc(C[C@@]2(C(=O)O)[C@@H](C=C(F)F)C2(C)C)c1
InChIInChI=1S/C16H17F2NO2/c1-4-6-19-7-5-11(10-19)9-16(14(20)21)12(8-13(17)18)15(16,2)3/h1,5,7-8,10,12H,6,9H2,2-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyMJWRLLZVSXVMBG-LRDDRELGSA-N
MW293.31 g/mol
LogP3.17
Rot. Bonds5

About cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 22841210) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID22841210
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Namecis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESC#CCn1ccc(C[C@@]2(C(=O)O)[C@@H](C=C(F)F)C2(C)C)c1
InChIInChI=1S/C16H17F2NO2/c1-4-6-19-7-5-11(10-19)9-16(14(20)21)12(8-13(17)18)15(16,2)3/h1,5,7-8,10,12H,6,9H2,2-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyMJWRLLZVSXVMBG-LRDDRELGSA-N
XLogP3.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid (CID 22841210) is cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid is C#CCn1ccc(C[C@@]2(C(=O)O)[C@@H](C=C(F)F)C2(C)C)c1.
What is the InChIKey of cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MJWRLLZVSXVMBG-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-4-6-19-7-5-11(10-19)9-16(14(20)21)12(8-13(17)18)15(16,2)3/h1,5,7-8,10,12H,6,9H2,2-3H3,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,2-difluoroethenyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22841210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).