tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate

C14H25F2NO6 — CID 139039868

IUPACtert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)[C@@H](O)CO
InChIInChI=1S/C14H25F2NO6/c1-12(2,3)23-11(20)17-10(14(15,16)9(19)6-18)8-7-21-13(4,5)22-8/h8-10,18-19H,6-7H2,1-5H3,(H,17,20)/t8-,9+,10+/m1/s1
InChIKeyXCPDISHZQSZLIV-UTLUCORTSA-N
MW341.35 g/mol
LogP1.02
Rot. Bonds5

About tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate

tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate (PubChem CID 139039868) has the molecular formula C14H25F2NO6 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate
PubChem CID139039868
Molecular FormulaC14H25F2NO6
Molecular Weight341.35 g/mol
Exact Mass341.16
IUPAC Nametert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)[C@@H](O)CO
InChIInChI=1S/C14H25F2NO6/c1-12(2,3)23-11(20)17-10(14(15,16)9(19)6-18)8-7-21-13(4,5)22-8/h8-10,18-19H,6-7H2,1-5H3,(H,17,20)/t8-,9+,10+/m1/s1
InChIKeyXCPDISHZQSZLIV-UTLUCORTSA-N
XLogP1.02
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate (CID 139039868) is tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)N[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)[C@@H](O)CO.
What is the InChIKey of tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate?
The InChIKey is XCPDISHZQSZLIV-UTLUCORTSA-N. The full InChI is InChI=1S/C14H25F2NO6/c1-12(2,3)23-11(20)17-10(14(15,16)9(19)6-18)8-7-21-13(4,5)22-8/h8-10,18-19H,6-7H2,1-5H3,(H,17,20)/t8-,9+,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate has a molecular weight of 341.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 139039868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).