3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid

C19H27NO2 — CID 122033330

IUPAC3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C19H27NO2/c21-18(22)16-6-4-5-15(13-16)14-20-17-7-11-19(12-8-17)9-2-1-3-10-19/h4-6,13,17,20H,1-3,7-12,14H2,(H,21,22)
InChIKeyIUVJKMZZRQTPRT-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.37
Rot. Bonds4

About 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid

3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid (PubChem CID 122033330) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
PubChem CID122033330
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C19H27NO2/c21-18(22)16-6-4-5-15(13-16)14-20-17-7-11-19(12-8-17)9-2-1-3-10-19/h4-6,13,17,20H,1-3,7-12,14H2,(H,21,22)
InChIKeyIUVJKMZZRQTPRT-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
CID 122124229
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[[(2-ethylcyclopentyl)amino]methyl]benzoic acid
CID 122031906

Frequently Asked Questions

What is the IUPAC name of 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid (CID 122033330) is 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC2CCC3(CCCCC3)CC2)c1.
What is the InChIKey of 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid?
The InChIKey is IUVJKMZZRQTPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c21-18(22)16-6-4-5-15(13-16)14-20-17-7-11-19(12-8-17)9-2-1-3-10-19/h4-6,13,17,20H,1-3,7-12,14H2,(H,21,22).
What are the key properties of 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid?
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid has a molecular weight of 301.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122033330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).