tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate

C19H26FNO4 — CID 59834872

IUPACtert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(=O)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-14-9-10-17(15(20)11-14)24-12-16(22)13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1
InChIKeyZZOZHIOKVOWFKO-ZOBUZTSGSA-N
MW351.42 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate

tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate (PubChem CID 59834872) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate
PubChem CID59834872
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(=O)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-14-9-10-17(15(20)11-14)24-12-16(22)13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1
InChIKeyZZOZHIOKVOWFKO-ZOBUZTSGSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate (CID 59834872) is tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(=O)c2ccccc2)[C@@H](F)C1.
What is the InChIKey of tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate?
The InChIKey is ZZOZHIOKVOWFKO-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-14-9-10-17(15(20)11-14)24-12-16(22)13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate?
tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate has a molecular weight of 351.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate is sourced from PubChem (CID 59834872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).