2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

C19H26FN3O3 — CID 97140555

IUPAC2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2cccc(F)c2)C[C@@]12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C19H26FN3O3/c1-21-9-10-22(12-15-3-2-4-16(20)11-15)14-19(21)6-5-17(24)23(8-7-19)13-18(25)26/h2-4,11H,5-10,12-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyLAVLARYDDJAEPI-IBGZPJMESA-N
MW363.43 g/mol
LogP1.41
Rot. Bonds4

About 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (PubChem CID 97140555) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
PubChem CID97140555
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2cccc(F)c2)C[C@@]12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C19H26FN3O3/c1-21-9-10-22(12-15-3-2-4-16(20)11-15)14-19(21)6-5-17(24)23(8-7-19)13-18(25)26/h2-4,11H,5-10,12-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyLAVLARYDDJAEPI-IBGZPJMESA-N
XLogP1.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The IUPAC name of 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (CID 97140555) is 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The canonical SMILES for 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is CN1CCN(Cc2cccc(F)c2)C[C@@]12CCC(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The InChIKey is LAVLARYDDJAEPI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-21-9-10-22(12-15-3-2-4-16(20)11-15)14-19(21)6-5-17(24)23(8-7-19)13-18(25)26/h2-4,11H,5-10,12-14H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid has a molecular weight of 363.43 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is sourced from PubChem (CID 97140555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).