3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid

C20H19NO3 — CID 146136994

IUPAC3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2C3Cc4ccccc4C32)c1
InChIInChI=1S/C20H19NO3/c22-17(23)9-8-12-4-3-6-14(10-12)21-20(24)19-16-11-13-5-1-2-7-15(13)18(16)19/h1-7,10,16,18-19H,8-9,11H2,(H,21,24)(H,22,23)
InChIKeySOOQZIRUMQVEEY-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.23
Rot. Bonds5

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

3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid (PubChem CID 146136994) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid
PubChem CID146136994
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2C3Cc4ccccc4C32)c1
InChIInChI=1S/C20H19NO3/c22-17(23)9-8-12-4-3-6-14(10-12)21-20(24)19-16-11-13-5-1-2-7-15(13)18(16)19/h1-7,10,16,18-19H,8-9,11H2,(H,21,24)(H,22,23)
InChIKeySOOQZIRUMQVEEY-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.23
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-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 154743467
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-[(4-aminooxolane-3-carbonyl)amino]phenyl]propanoic acid
CID 115339875
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 146136997
3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 167940625
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-(1,3-thiazolidine-4-carbonylamino)phenyl]propanoic acid
CID 115339862

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid (CID 146136994) is 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)C2C3Cc4ccccc4C32)c1.
What is the InChIKey of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid?
The InChIKey is SOOQZIRUMQVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-17(23)9-8-12-4-3-6-14(10-12)21-20(24)19-16-11-13-5-1-2-7-15(13)18(16)19/h1-7,10,16,18-19H,8-9,11H2,(H,21,24)(H,22,23).
What are the key properties of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid?
3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 146136994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).