tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate

C17H24FN3O2 — CID 54245996

IUPACtert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
SMILESCCc1nn(C[C@H](C)NC(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C17H24FN3O2/c1-6-14-13-8-7-12(18)9-15(13)21(20-14)10-11(2)19-16(22)23-17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyQTHVURQESVNUSF-NSHDSACASA-N
MW321.40 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate (PubChem CID 54245996) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
PubChem CID54245996
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
SMILESCCc1nn(C[C@H](C)NC(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C17H24FN3O2/c1-6-14-13-8-7-12(18)9-15(13)21(20-14)10-11(2)19-16(22)23-17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyQTHVURQESVNUSF-NSHDSACASA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate
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tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate (CID 54245996) is tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate is CCc1nn(C[C@H](C)NC(=O)OC(C)(C)C)c2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate?
The InChIKey is QTHVURQESVNUSF-NSHDSACASA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-6-14-13-8-7-12(18)9-15(13)21(20-14)10-11(2)19-16(22)23-17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,19,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 54245996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).