tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate

C27H37FN4O3 — CID 178145479

IUPACtert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1c2c(nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)-c1c(F)cccc1OC21CCNCC1
InChIInChI=1S/C27H37FN4O3/c1-17-22-23(21-19(28)8-7-9-20(21)34-27(22)11-13-29-14-12-27)30-32(17)18-10-15-31(26(5,6)16-18)24(33)35-25(2,3)4/h7-9,18,29H,10-16H2,1-6H3
InChIKeyCVHIWSKVVGUUOR-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.32
Rot. Bonds1

About tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 178145479) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
PubChem CID178145479
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Nametert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1c2c(nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)-c1c(F)cccc1OC21CCNCC1
InChIInChI=1S/C27H37FN4O3/c1-17-22-23(21-19(28)8-7-9-20(21)34-27(22)11-13-29-14-12-27)30-32(17)18-10-15-31(26(5,6)16-18)24(33)35-25(2,3)4/h7-9,18,29H,10-16H2,1-6H3
InChIKeyCVHIWSKVVGUUOR-UHFFFAOYSA-N
XLogP5.32
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 178144882
tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 178145327
tert-butyl 4-(8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145325
tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145128
N-(cyclopropylmethyl)-2-[(4R)-2,2-dimethylpiperidin-4-yl]-7,9-difluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxamide
CID 178145142
tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
CID 158966960
cyclopropylmethyl 4-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-11-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 178145063
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145251
tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 178043148
tert-butyl 6-fluoro-3-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 178145372
cyclopropylmethyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 178145007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate (CID 178145479) is tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate is Cc1c2c(nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)-c1c(F)cccc1OC21CCNCC1.
What is the InChIKey of tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is CVHIWSKVVGUUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-17-22-23(21-19(28)8-7-9-20(21)34-27(22)11-13-29-14-12-27)30-32(17)18-10-15-31(26(5,6)16-18)24(33)35-25(2,3)4/h7-9,18,29H,10-16H2,1-6H3.
What are the key properties of tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178145479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).