3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid

C21H21NO3 — CID 154743467

IUPAC3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2C3Cc4ccccc4C32)cc1)C(=O)O
InChIInChI=1S/C21H21NO3/c1-12(21(24)25)10-13-6-8-15(9-7-13)22-20(23)19-17-11-14-4-2-3-5-16(14)18(17)19/h2-9,12,17-19H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyYHHQDZIZASRVGT-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.47
Rot. Bonds5

About 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid

3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 154743467) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
PubChem CID154743467
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2C3Cc4ccccc4C32)cc1)C(=O)O
InChIInChI=1S/C21H21NO3/c1-12(21(24)25)10-13-6-8-15(9-7-13)22-20(23)19-17-11-14-4-2-3-5-16(14)18(17)19/h2-9,12,17-19H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyYHHQDZIZASRVGT-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]acetic acid
CID 136556334
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446
3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid
CID 146136994
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541217
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
CID 167873169
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395901
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid (CID 154743467) is 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C2C3Cc4ccccc4C32)cc1)C(=O)O.
What is the InChIKey of 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is YHHQDZIZASRVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12(21(24)25)10-13-6-8-15(9-7-13)22-20(23)19-17-11-14-4-2-3-5-16(14)18(17)19/h2-9,12,17-19H,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 154743467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).