tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate

C21H28ClN3O3 — CID 134368006

IUPACtert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)C(=O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-8-6-14(7-9-25)21(4,5)18(26)16-11-15(22)10-13-12-23-24-17(13)16/h10-12,14H,6-9H2,1-5H3,(H,23,24)
InChIKeyYAKDXYBFPQSJHR-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate (PubChem CID 134368006) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
PubChem CID134368006
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)C(=O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-8-6-14(7-9-25)21(4,5)18(26)16-11-15(22)10-13-12-23-24-17(13)16/h10-12,14H,6-9H2,1-5H3,(H,23,24)
InChIKeyYAKDXYBFPQSJHR-UHFFFAOYSA-N
XLogP5.07
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[(1R)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone
CID 134373446
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
2-amino-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 139528534
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 134373837
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68841540
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
CID 139532855
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 134373971
tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate (CID 134368006) is tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(C)C(=O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate?
The InChIKey is YAKDXYBFPQSJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-8-6-14(7-9-25)21(4,5)18(26)16-11-15(22)10-13-12-23-24-17(13)16/h10-12,14H,6-9H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate has a molecular weight of 405.93 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134368006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).