3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid

C22H25NO2 — CID 52945978

IUPAC3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C22H25NO2/c24-21(25)10-12-23-19-9-11-22(15-19)14-18-7-2-1-5-16(18)13-17-6-3-4-8-20(17)22/h1-8,19,23H,9-15H2,(H,24,25)/t19?,22-/m0/s1
InChIKeyNWCYKTKORNLIRC-BPARTEKVSA-N
MW335.45 g/mol
LogP3.69
Rot. Bonds4

About 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid

3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid (PubChem CID 52945978) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid
PubChem CID52945978
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C22H25NO2/c24-21(25)10-12-23-19-9-11-22(15-19)14-18-7-2-1-5-16(18)13-17-6-3-4-8-20(17)22/h1-8,19,23H,9-15H2,(H,24,25)/t19?,22-/m0/s1
InChIKeyNWCYKTKORNLIRC-BPARTEKVSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid?
The IUPAC name of 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid (CID 52945978) is 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid is O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1.
What is the InChIKey of 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid?
The InChIKey is NWCYKTKORNLIRC-BPARTEKVSA-N. The full InChI is InChI=1S/C22H25NO2/c24-21(25)10-12-23-19-9-11-22(15-19)14-18-7-2-1-5-16(18)13-17-6-3-4-8-20(17)22/h1-8,19,23H,9-15H2,(H,24,25)/t19?,22-/m0/s1.
What are the key properties of 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid?
3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid has a molecular weight of 335.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid is sourced from PubChem (CID 52945978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).