tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H27FN2O3 — CID 176786670

IUPACtert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN2O3/c1-9(2)13(18)10(3)19-15(21)14-12-7-11(12)8-20(14)16(22)23-17(4,5)6/h10-12,14H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12+,14-/m0/s1
InChIKeyHFTVLKYVFUUHAW-SFTQSGBHSA-N
MW326.41 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 176786670) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID176786670
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN2O3/c1-9(2)13(18)10(3)19-15(21)14-12-7-11(12)8-20(14)16(22)23-17(4,5)6/h10-12,14H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12+,14-/m0/s1
InChIKeyHFTVLKYVFUUHAW-SFTQSGBHSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 176786670) is tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)=C(F)[C@H](C)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is HFTVLKYVFUUHAW-SFTQSGBHSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-9(2)13(18)10(3)19-15(21)14-12-7-11(12)8-20(14)16(22)23-17(4,5)6/h10-12,14H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12+,14-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 176786670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).