2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C19H25ClFNO4 — CID 67402797

IUPAC2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H25ClFNO4/c1-17(2,3)15-19(25,12-8-13(20)10-14(21)9-12)11-18(26-15)4-6-22(7-5-18)16(23)24/h8-10,15,25H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyPCVDREVXEBBAJU-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.01
Rot. Bonds1

About 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67402797) has the molecular formula C19H25ClFNO4 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67402797
Molecular FormulaC19H25ClFNO4
Molecular Weight385.86 g/mol
Exact Mass385.15
IUPAC Name2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H25ClFNO4/c1-17(2,3)15-19(25,12-8-13(20)10-14(21)9-12)11-18(26-15)4-6-22(7-5-18)16(23)24/h8-10,15,25H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyPCVDREVXEBBAJU-UHFFFAOYSA-N
XLogP4.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
CID 58246901
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(2-hydroxyethoxy)methyl)piperidine-1-carboxylate
CID 59382915
(R)-tert-butyl 3-((S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)piperidine-1-carboxylate
CID 59383037
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
(R)-tert-butyl 2-((R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)morpholine-4-carboxylate
CID 59598483
tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 66861386
tert-butyl 2-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate
CID 66862114
tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate
CID 66862115
2-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
CID 66862866
2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
CID 66862867

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67402797) is 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is PCVDREVXEBBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO4/c1-17(2,3)15-19(25,12-8-13(20)10-14(21)9-12)11-18(26-15)4-6-22(7-5-18)16(23)24/h8-10,15,25H,4-7,11H2,1-3H3,(H,23,24).
What are the key properties of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 385.86 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67402797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).