tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid

C17H22FN3O2 — CID 66720586

IUPACtert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid
SMILESCn1cc2c([C@H]3C[C@@H]3CN(C(=O)O)C(C)(C)C)c(F)ccc2n1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)21(16(22)23)8-10-7-11(10)15-12-9-20(4)19-14(12)6-5-13(15)18/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)/t10-,11+/m1/s1
InChIKeyCWBUUGBKHWWEAG-MNOVXSKESA-N
MW319.38 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid

tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid (PubChem CID 66720586) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid
PubChem CID66720586
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nametert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid
SMILESCn1cc2c([C@H]3C[C@@H]3CN(C(=O)O)C(C)(C)C)c(F)ccc2n1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)21(16(22)23)8-10-7-11(10)15-12-9-20(4)19-14(12)6-5-13(15)18/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)/t10-,11+/m1/s1
InChIKeyCWBUUGBKHWWEAG-MNOVXSKESA-N
XLogP3.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid (CID 66720586) is tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid is Cn1cc2c([C@H]3C[C@@H]3CN(C(=O)O)C(C)(C)C)c(F)ccc2n1.
What is the InChIKey of tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid?
The InChIKey is CWBUUGBKHWWEAG-MNOVXSKESA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(2,3)21(16(22)23)8-10-7-11(10)15-12-9-20(4)19-14(12)6-5-13(15)18/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)/t10-,11+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid?
tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid has a molecular weight of 319.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S)-2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamic acid is sourced from PubChem (CID 66720586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).