1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid

C20H29FN2O4 — CID 164582730

IUPAC1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOCc1cc2c(cc1F)CN(C[C@@H](C)CO)C21CCC(N)(C(=O)O)CC1
InChIInChI=1S/C20H29FN2O4/c1-13(11-24)9-23-10-14-8-17(21)15(12-27-2)7-16(14)20(23)5-3-19(22,4-6-20)18(25)26/h7-8,13,24H,3-6,9-12,22H2,1-2H3,(H,25,26)/t13-,19?,20?/m1/s1
InChIKeyHYWIOOAYPHYIPT-JYMLRBTQSA-N
MW380.46 g/mol
LogP1.97
Rot. Bonds6

About 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid

1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582730) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582730
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOCc1cc2c(cc1F)CN(C[C@@H](C)CO)C21CCC(N)(C(=O)O)CC1
InChIInChI=1S/C20H29FN2O4/c1-13(11-24)9-23-10-14-8-17(21)15(12-27-2)7-16(14)20(23)5-3-19(22,4-6-20)18(25)26/h7-8,13,24H,3-6,9-12,22H2,1-2H3,(H,25,26)/t13-,19?,20?/m1/s1
InChIKeyHYWIOOAYPHYIPT-JYMLRBTQSA-N
XLogP1.97
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582730) is 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid is COCc1cc2c(cc1F)CN(C[C@@H](C)CO)C21CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is HYWIOOAYPHYIPT-JYMLRBTQSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-13(11-24)9-23-10-14-8-17(21)15(12-27-2)7-16(14)20(23)5-3-19(22,4-6-20)18(25)26/h7-8,13,24H,3-6,9-12,22H2,1-2H3,(H,25,26)/t13-,19?,20?/m1/s1.
What are the key properties of 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid?
1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 380.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-6-fluoro-2-[(2R)-3-hydroxy-2-methylpropyl]-5-(methoxymethyl)spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).