3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid

C20H28N2O2 — CID 122463498

IUPAC3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CNC2CC23CCc2ccccc23)CC1
InChIInChI=1S/C20H28N2O2/c23-19(24)8-12-22-10-6-15(7-11-22)14-21-18-13-20(18)9-5-16-3-1-2-4-17(16)20/h1-4,15,18,21H,5-14H2,(H,23,24)
InChIKeyCIWOKPXYIMYLFS-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.42
Rot. Bonds6

About 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid

3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid (PubChem CID 122463498) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid
PubChem CID122463498
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CNC2CC23CCc2ccccc23)CC1
InChIInChI=1S/C20H28N2O2/c23-19(24)8-12-22-10-6-15(7-11-22)14-21-18-13-20(18)9-5-16-3-1-2-4-17(16)20/h1-4,15,18,21H,5-14H2,(H,23,24)
InChIKeyCIWOKPXYIMYLFS-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid (CID 122463498) is 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CNC2CC23CCc2ccccc23)CC1.
What is the InChIKey of 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid?
The InChIKey is CIWOKPXYIMYLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19(24)8-12-22-10-6-15(7-11-22)14-21-18-13-20(18)9-5-16-3-1-2-4-17(16)20/h1-4,15,18,21H,5-14H2,(H,23,24).
What are the key properties of 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid?
3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid has a molecular weight of 328.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 122463498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).