3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid

C16H19NO3 — CID 115339348

IUPAC3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2CC3CC3C2)c1
InChIInChI=1S/C16H19NO3/c18-15(19)5-4-10-2-1-3-14(6-10)17-16(20)13-8-11-7-12(11)9-13/h1-3,6,11-13H,4-5,7-9H2,(H,17,20)(H,18,19)
InChIKeyOPRWKBOHMFNAII-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.69
Rot. Bonds5

About 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid

3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid (PubChem CID 115339348) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
PubChem CID115339348
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2CC3CC3C2)c1
InChIInChI=1S/C16H19NO3/c18-15(19)5-4-10-2-1-3-14(6-10)17-16(20)13-8-11-7-12(11)9-13/h1-3,6,11-13H,4-5,7-9H2,(H,17,20)(H,18,19)
InChIKeyOPRWKBOHMFNAII-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
N-[3-[(propan-2-ylamino)methyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 106910792
3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 167940625
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
CID 120530686
3-[3-[(4-aminooxolane-3-carbonyl)amino]phenyl]propanoic acid
CID 115339875
3-[3-(1,3-thiazolidine-4-carbonylamino)phenyl]propanoic acid
CID 115339862
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid (CID 115339348) is 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)C2CC3CC3C2)c1.
What is the InChIKey of 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid?
The InChIKey is OPRWKBOHMFNAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(19)5-4-10-2-1-3-14(6-10)17-16(20)13-8-11-7-12(11)9-13/h1-3,6,11-13H,4-5,7-9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid?
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).