1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid

C18H21NO5 — CID 119166419

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21NO5/c20-17(19-5-3-11(4-6-19)18(21)22)14-10-13(14)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9,11,13-14H,3-8,10H2,(H,21,22)
InChIKeyPTDCKQSWQVCIFW-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.88
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (PubChem CID 119166419) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
PubChem CID119166419
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21NO5/c20-17(19-5-3-11(4-6-19)18(21)22)14-10-13(14)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9,11,13-14H,3-8,10H2,(H,21,22)
InChIKeyPTDCKQSWQVCIFW-UHFFFAOYSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 119520451
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063
1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702078
1-[2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166718
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (CID 119166419) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The InChIKey is PTDCKQSWQVCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c20-17(19-5-3-11(4-6-19)18(21)22)14-10-13(14)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9,11,13-14H,3-8,10H2,(H,21,22).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).