tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate

C19H31NO8 — CID 10668752

IUPACtert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H31NO8/c1-17(2,3)28-16(22)20-10(8-21)12-14-15(27-19(6,7)26-14)13(24-12)11-9-23-18(4,5)25-11/h8,10-15H,9H2,1-7H3,(H,20,22)/t10-,11-,12+,13-,14-,15+/m1/s1
InChIKeyGQYNOGXZQNJVFJ-KYFQHEKYSA-N
MW401.46 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate (PubChem CID 10668752) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate
PubChem CID10668752
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H31NO8/c1-17(2,3)28-16(22)20-10(8-21)12-14-15(27-19(6,7)26-14)13(24-12)11-9-23-18(4,5)25-11/h8,10-15H,9H2,1-7H3,(H,20,22)/t10-,11-,12+,13-,14-,15+/m1/s1
InChIKeyGQYNOGXZQNJVFJ-KYFQHEKYSA-N
XLogP1.52
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate (CID 10668752) is tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate?
The InChIKey is GQYNOGXZQNJVFJ-KYFQHEKYSA-N. The full InChI is InChI=1S/C19H31NO8/c1-17(2,3)28-16(22)20-10(8-21)12-14-15(27-19(6,7)26-14)13(24-12)11-9-23-18(4,5)25-11/h8,10-15H,9H2,1-7H3,(H,20,22)/t10-,11-,12+,13-,14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 10668752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).