tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

C13H25NO5 — CID 138482648

IUPACtert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@H]1[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-8-10(18-13(5,6)17-8)9(7-15)14-11(16)19-12(2,3)4/h8-10,15H,7H2,1-6H3,(H,14,16)/t8-,9+,10-/m1/s1
InChIKeyDKPLCOZGBJSIEE-KXUCPTDWSA-N
MW275.34 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 138482648) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID138482648
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@H]1[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-8-10(18-13(5,6)17-8)9(7-15)14-11(16)19-12(2,3)4/h8-10,15H,7H2,1-6H3,(H,14,16)/t8-,9+,10-/m1/s1
InChIKeyDKPLCOZGBJSIEE-KXUCPTDWSA-N
XLogP1.41
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 138482648) is tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is C[C@H]1OC(C)(C)O[C@H]1[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is DKPLCOZGBJSIEE-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H25NO5/c1-8-10(18-13(5,6)17-8)9(7-15)14-11(16)19-12(2,3)4/h8-10,15H,7H2,1-6H3,(H,14,16)/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 275.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 138482648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).