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

C17H25FN2O3 — CID 90019841

IUPACtert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC=C1F
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-13-8-10(13)9-14(20)15(21)19-12-7-5-4-6-11(12)18/h6,10,12-14H,4-5,7-9H2,1-3H3,(H,19,21)/t10-,12?,13-,14+/m1/s1
InChIKeyCSERQEFBOIFPTN-NDNKKMJESA-N
MW324.40 g/mol
LogP2.91
Rot. Bonds2

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

tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019841) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019841
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC=C1F
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-13-8-10(13)9-14(20)15(21)19-12-7-5-4-6-11(12)18/h6,10,12-14H,4-5,7-9H2,1-3H3,(H,19,21)/t10-,12?,13-,14+/m1/s1
InChIKeyCSERQEFBOIFPTN-NDNKKMJESA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019841) is tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC=C1F.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is CSERQEFBOIFPTN-NDNKKMJESA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-13-8-10(13)9-14(20)15(21)19-12-7-5-4-6-11(12)18/h6,10,12-14H,4-5,7-9H2,1-3H3,(H,19,21)/t10-,12?,13-,14+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).