(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H23F3N2O4 — CID 95658401

IUPAC(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-2-9-23-10-7-18(8-11-23)24(15(12-28-18)17(26)27)16(25)13-5-3-4-6-14(13)19(20,21)22/h3-6,15H,2,7-12H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyVEIJWGASPYYQDG-HNNXBMFYSA-N
MW400.40 g/mol
LogP2.83
Rot. Bonds4

About (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658401) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658401
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-2-9-23-10-7-18(8-11-23)24(15(12-28-18)17(26)27)16(25)13-5-3-4-6-14(13)19(20,21)22/h3-6,15H,2,7-12H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyVEIJWGASPYYQDG-HNNXBMFYSA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658401) is (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VEIJWGASPYYQDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-2-9-23-10-7-18(8-11-23)24(15(12-28-18)17(26)27)16(25)13-5-3-4-6-14(13)19(20,21)22/h3-6,15H,2,7-12H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).