tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate

C12H20FNO2 — CID 152873830

IUPACtert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate
SMILESC=C1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyTZXUYZLIYQUWOG-NXEZZACHSA-N
MW229.29 g/mol
LogP2.96
Rot. Bonds1

About tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate (PubChem CID 152873830) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate
PubChem CID152873830
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nametert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate
SMILESC=C1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyTZXUYZLIYQUWOG-NXEZZACHSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate (CID 152873830) is tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate is C=C1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate?
The InChIKey is TZXUYZLIYQUWOG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate has a molecular weight of 229.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate is sourced from PubChem (CID 152873830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).