tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

C20H24FN3O3 — CID 178145372

IUPACtert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
SMILESCc1[nH]nc2c1C1(CCN(C(=O)OC(C)(C)C)CC1)Oc1c(F)cccc1-2
InChIInChI=1S/C20H24FN3O3/c1-12-15-16(23-22-12)13-6-5-7-14(21)17(13)26-20(15)8-10-24(11-9-20)18(25)27-19(2,3)4/h5-7H,8-11H2,1-4H3,(H,22,23)
InChIKeyKFEFANVAIDUKTQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.14
Rot. Bonds

About tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate (PubChem CID 178145372) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
PubChem CID178145372
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nametert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
SMILESCc1[nH]nc2c1C1(CCN(C(=O)OC(C)(C)C)CC1)Oc1c(F)cccc1-2
InChIInChI=1S/C20H24FN3O3/c1-12-15-16(23-22-12)13-6-5-7-14(21)17(13)26-20(15)8-10-24(11-9-20)18(25)27-19(2,3)4/h5-7H,8-11H2,1-4H3,(H,22,23)
InChIKeyKFEFANVAIDUKTQ-UHFFFAOYSA-N
XLogP4.14
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
CID 71305419
ethyl 2-(2,2-dimethylpiperidin-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145171
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 3'-methyl-7'-methylidenespiro[piperidine-4,4'-pyrazolo[5,1-c][1,4]oxazine]-1-carboxylate
CID 172575282
ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145087
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate (CID 178145372) is tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate is Cc1[nH]nc2c1C1(CCN(C(=O)OC(C)(C)C)CC1)Oc1c(F)cccc1-2.
What is the InChIKey of tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?
The InChIKey is KFEFANVAIDUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-12-15-16(23-22-12)13-6-5-7-14(21)17(13)26-20(15)8-10-24(11-9-20)18(25)27-19(2,3)4/h5-7H,8-11H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?
tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).