3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid

C19H27NO2 — CID 117485723

IUPAC3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
SMILESCN1CCCC(c2cccc(C(CC(=O)O)C3CC3)c2)CC1
InChIInChI=1S/C19H27NO2/c1-20-10-3-6-14(9-11-20)16-4-2-5-17(12-16)18(13-19(21)22)15-7-8-15/h2,4-5,12,14-15,18H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyYBCCEGZYXZYTNB-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.85
Rot. Bonds5

About 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid

3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid (PubChem CID 117485723) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
PubChem CID117485723
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
SMILESCN1CCCC(c2cccc(C(CC(=O)O)C3CC3)c2)CC1
InChIInChI=1S/C19H27NO2/c1-20-10-3-6-14(9-11-20)16-4-2-5-17(12-16)18(13-19(21)22)15-7-8-15/h2,4-5,12,14-15,18H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyYBCCEGZYXZYTNB-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117402253
2-[3-(1-methylazepan-4-yl)phenyl]propan-1-amine
CID 117368932
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
3-amino-3-(3-cyclobutylphenyl)propanoic acid
CID 83837155
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
3-methyl-2-[3-(1-methylpiperidin-4-yl)phenyl]butan-1-ol
CID 116988907
2-[3-(1-methylazepan-4-yl)phenyl]ethanol
CID 117339022
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid (CID 117485723) is 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid is CN1CCCC(c2cccc(C(CC(=O)O)C3CC3)c2)CC1.
What is the InChIKey of 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid?
The InChIKey is YBCCEGZYXZYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-20-10-3-6-14(9-11-20)16-4-2-5-17(12-16)18(13-19(21)22)15-7-8-15/h2,4-5,12,14-15,18H,3,6-11,13H2,1H3,(H,21,22).
What are the key properties of 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid?
3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117485723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).