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

C14H24F3NO5 — CID 11573722

IUPACtert-butyl N-[(1R,2R)-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]1COC(C)(C)O1)[C@H](CO)C(F)(F)F
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+/m0/s1
InChIKeyGGMAGSWLSNDOKX-IVZWLZJFSA-N
MW343.34 g/mol
LogP2.20
Rot. Bonds4

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

tert-butyl N-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate (PubChem CID 11573722) has the molecular formula C14H24F3NO5 and a molecular weight of 343.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-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,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate
PubChem CID11573722
Molecular FormulaC14H24F3NO5
Molecular Weight343.34 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[(1R,2R)-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]1COC(C)(C)O1)[C@H](CO)C(F)(F)F
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+/m0/s1
InChIKeyGGMAGSWLSNDOKX-IVZWLZJFSA-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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Related Compounds

CID 139039868
CID 139039868
CID 11638445
CID 11638445
CID 135548390
CID 135548390
CID 123845812
CID 123845812
CID 138482648
CID 138482648
CID 11822422
CID 11822422
CID 102241960
CID 102241960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-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,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate (CID 11573722) is tert-butyl N-[(1R,2R)-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,2R)-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,2R)-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]1COC(C)(C)O1)[C@H](CO)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
The InChIKey is GGMAGSWLSNDOKX-IVZWLZJFSA-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+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate?
tert-butyl N-[(1R,2R)-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,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamate is sourced from PubChem (CID 11573722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).