cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid

C9H11NO2 — CID 96655999

IUPACcis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid
SMILESCn1ccc([C@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C9H11NO2/c1-10-3-2-6(5-10)7-4-8(7)9(11)12/h2-3,5,7-8H,4H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyTYHUNUYIRIHNPB-HTQZYQBOSA-N
MW165.19 g/mol
LogP1.21
Rot. Bonds2

About cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 96655999) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid
PubChem CID96655999
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namecis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid
SMILESCn1ccc([C@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C9H11NO2/c1-10-3-2-6(5-10)7-4-8(7)9(11)12/h2-3,5,7-8H,4H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyTYHUNUYIRIHNPB-HTQZYQBOSA-N
XLogP1.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-[4-(1-methylpiperidin-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988137
cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106390546
2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106390529
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
ethyl 4-(1-methylpyrrol-3-yl)pyrrolidine-3-carboxylate
CID 165344473
2-(4-phosphanylphenyl)cyclopropane-1-carboxylic acid
CID 126735709
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid (CID 96655999) is cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid is Cn1ccc([C@H]2C[C@H]2C(=O)O)c1.
What is the InChIKey of cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is TYHUNUYIRIHNPB-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-3-2-6(5-10)7-4-8(7)9(11)12/h2-3,5,7-8H,4H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 96655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).