tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate

C14H24F3NO5 — CID 135548390

IUPACtert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@@H](CO)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24F3NO5/c1-12(2,3)23-11(20)18-10(8(6-19)14(15,16)17)9-7-21-13(4,5)22-9/h8-10,19H,6-7H2,1-5H3,(H,18,20)/t8-,9-,10-/m1/s1
InChIKeyGGMAGSWLSNDOKX-OPRDCNLKSA-N
MW343.34 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate

tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate (PubChem CID 135548390) has the molecular formula C14H24F3NO5 and a molecular weight of 343.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate
PubChem CID135548390
Molecular FormulaC14H24F3NO5
Molecular Weight343.34 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@@H](CO)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24F3NO5/c1-12(2,3)23-11(20)18-10(8(6-19)14(15,16)17)9-7-21-13(4,5)22-9/h8-10,19H,6-7H2,1-5H3,(H,18,20)/t8-,9-,10-/m1/s1
InChIKeyGGMAGSWLSNDOKX-OPRDCNLKSA-N
XLogP2.20
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate (CID 135548390) is tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate is CC(C)(C)OC(=O)N[C@H]([C@@H](CO)C(F)(F)F)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
The InChIKey is GGMAGSWLSNDOKX-OPRDCNLKSA-N. The full InChI is InChI=1S/C14H24F3NO5/c1-12(2,3)23-11(20)18-10(8(6-19)14(15,16)17)9-7-21-13(4,5)22-9/h8-10,19H,6-7H2,1-5H3,(H,18,20)/t8-,9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate has a molecular weight of 343.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate is sourced from PubChem (CID 135548390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).