tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate

C14H23F2NO4 — CID 102156797

IUPACtert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate
SMILESC=CC(F)(F)[C@H](NC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H23F2NO4/c1-7-14(15,16)10(9-8-19-13(5,6)20-9)17-11(18)21-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyUDJPTOHFZZXHEY-VHSXEESVSA-N
MW307.34 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate

tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate (PubChem CID 102156797) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate
PubChem CID102156797
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate
SMILESC=CC(F)(F)[C@H](NC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H23F2NO4/c1-7-14(15,16)10(9-8-19-13(5,6)20-9)17-11(18)21-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyUDJPTOHFZZXHEY-VHSXEESVSA-N
XLogP2.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 52916322
tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate
CID 11638445
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate
CID 23729625
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate
CID 23729626
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-enyl]carbamate
CID 101362030
tert-Butyl ((5-allyl-2,2,-dimethyl-1,3-dioxolan-4-yl)methyl)carbamate
CID 117848875
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 11254266
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 11482288
[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] methyl carbonate
CID 16110150
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 102471702
tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 102471703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate (CID 102156797) is tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate is C=CC(F)(F)[C@H](NC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate?
The InChIKey is UDJPTOHFZZXHEY-VHSXEESVSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-7-14(15,16)10(9-8-19-13(5,6)20-9)17-11(18)21-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate?
tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate has a molecular weight of 307.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate is sourced from PubChem (CID 102156797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).