2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C23H29ClFNO6 — CID 178162908

IUPAC2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C(=O)O)c2cc3c(c(F)c2Cl)CC2(COC2)CO3)CC1
InChIInChI=1S/C23H29ClFNO6/c1-22(2,3)32-21(29)26-6-4-13(5-7-26)17(20(27)28)14-8-16-15(19(25)18(14)24)9-23(12-31-16)10-30-11-23/h8,13,17H,4-7,9-12H2,1-3H3,(H,27,28)
InChIKeyOSAGVGXIAQGWDZ-UHFFFAOYSA-N
MW469.94 g/mol
LogP4.25
Rot. Bonds3

About 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 178162908) has the molecular formula C23H29ClFNO6 and a molecular weight of 469.94 g/mol. Its IUPAC name is 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID178162908
Molecular FormulaC23H29ClFNO6
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C(=O)O)c2cc3c(c(F)c2Cl)CC2(COC2)CO3)CC1
InChIInChI=1S/C23H29ClFNO6/c1-22(2,3)32-21(29)26-6-4-13(5-7-26)17(20(27)28)14-8-16-15(19(25)18(14)24)9-23(12-31-16)10-30-11-23/h8,13,17H,4-7,9-12H2,1-3H3,(H,27,28)
InChIKeyOSAGVGXIAQGWDZ-UHFFFAOYSA-N
XLogP4.25
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid
CID 169103798
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 166745858
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 178162908) is 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(C(C(=O)O)c2cc3c(c(F)c2Cl)CC2(COC2)CO3)CC1.
What is the InChIKey of 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is OSAGVGXIAQGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO6/c1-22(2,3)32-21(29)26-6-4-13(5-7-26)17(20(27)28)14-8-16-15(19(25)18(14)24)9-23(12-31-16)10-30-11-23/h8,13,17H,4-7,9-12H2,1-3H3,(H,27,28).
What are the key properties of 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 469.94 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 178162908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).