tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate

C17H22F2N2O3 — CID 134575016

IUPACtert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/C1CC[C@@H](c2cc(F)ccc2F)OC1
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-20-9-11-4-7-15(23-10-11)13-8-12(18)5-6-14(13)19/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,21,22)/b20-9+/t11?,15-/m0/s1
InChIKeyJWTTXFYSTWNSPC-YOIIUGFYSA-N
MW340.37 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate (PubChem CID 134575016) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate
PubChem CID134575016
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/C1CC[C@@H](c2cc(F)ccc2F)OC1
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-20-9-11-4-7-15(23-10-11)13-8-12(18)5-6-14(13)19/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,21,22)/b20-9+/t11?,15-/m0/s1
InChIKeyJWTTXFYSTWNSPC-YOIIUGFYSA-N
XLogP3.94
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate (CID 134575016) is tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/C1CC[C@@H](c2cc(F)ccc2F)OC1.
What is the InChIKey of tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate?
The InChIKey is JWTTXFYSTWNSPC-YOIIUGFYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-20-9-11-4-7-15(23-10-11)13-8-12(18)5-6-14(13)19/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,21,22)/b20-9+/t11?,15-/m0/s1.
What are the key properties of tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate has a molecular weight of 340.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[(6S)-6-(2,5-difluorophenyl)oxan-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 134575016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).