tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate

C21H30FN3O2 — CID 123931792

IUPACtert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCCc1nn(CCC2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(F)cc12
InChIInChI=1S/C21H30FN3O2/c1-5-18-17-13-16(22)8-9-19(17)25(23-18)12-10-15-7-6-11-24(14-15)20(26)27-21(2,3)4/h8-9,13,15H,5-7,10-12,14H2,1-4H3
InChIKeyBDBZZBUYHVSYFH-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 123931792) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID123931792
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Nametert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCCc1nn(CCC2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(F)cc12
InChIInChI=1S/C21H30FN3O2/c1-5-18-17-13-16(22)8-9-19(17)25(23-18)12-10-15-7-6-11-24(14-15)20(26)27-21(2,3)4/h8-9,13,15H,5-7,10-12,14H2,1-4H3
InChIKeyBDBZZBUYHVSYFH-UHFFFAOYSA-N
XLogP4.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[cyclopropyl-[[5-fluoro-1-(3-methoxypropyl)indazol-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494664
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate (CID 123931792) is tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate is CCc1nn(CCC2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(F)cc12.
What is the InChIKey of tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is BDBZZBUYHVSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-5-18-17-13-16(22)8-9-19(17)25(23-18)12-10-15-7-6-11-24(14-15)20(26)27-21(2,3)4/h8-9,13,15H,5-7,10-12,14H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123931792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).