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

C13H25NO6 — CID 11822422

IUPACtert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(O)CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H25NO6/c1-12(2,3)20-11(17)14-10(8(16)6-15)9-7-18-13(4,5)19-9/h8-10,15-16H,6-7H2,1-5H3,(H,14,17)/t8?,9-,10+/m1/s1
InChIKeyXDJLABCAGFVURE-XVBQNVSMSA-N
MW291.34 g/mol
LogP0.38
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate (PubChem CID 11822422) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
PubChem CID11822422
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Nametert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(O)CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H25NO6/c1-12(2,3)20-11(17)14-10(8(16)6-15)9-7-18-13(4,5)19-9/h8-10,15-16H,6-7H2,1-5H3,(H,14,17)/t8?,9-,10+/m1/s1
InChIKeyXDJLABCAGFVURE-XVBQNVSMSA-N
XLogP0.38
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.38
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)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate (CID 11822422) is tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(O)CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is XDJLABCAGFVURE-XVBQNVSMSA-N. The full InChI is InChI=1S/C13H25NO6/c1-12(2,3)20-11(17)14-10(8(16)6-15)9-7-18-13(4,5)19-9/h8-10,15-16H,6-7H2,1-5H3,(H,14,17)/t8?,9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 291.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 11822422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).