tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

C20H28N2O7 — CID 174154666

IUPACtert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(n3ccc(=O)cc3)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C20H28N2O7/c1-17(2,3)29-16(24)21-10-19-11-26-20(12-25-19,22-8-6-13(23)7-9-22)15-14(19)27-18(4,5)28-15/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15+,19+,20?/m1/s1
InChIKeyPPVAVOOWCKDTRC-BQRQEFCASA-N
MW408.45 g/mol
LogP1.35
Rot. Bonds3

About tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (PubChem CID 174154666) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154666
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(n3ccc(=O)cc3)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C20H28N2O7/c1-17(2,3)29-16(24)21-10-19-11-26-20(12-25-19,22-8-6-13(23)7-9-22)15-14(19)27-18(4,5)28-15/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15+,19+,20?/m1/s1
InChIKeyPPVAVOOWCKDTRC-BQRQEFCASA-N
XLogP1.35
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 174154676
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
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CID 166975558
tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
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tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
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tert-butyl N-[[3-(2-oxopropyl)oxetan-3-yl]methyl]carbamate
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tert-butyl N-[(3,4-dihydroxyoxan-3-yl)methyl]carbamate
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tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
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tert-butyl N-[3-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]propyl]carbamate
CID 11500621
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-(hydroxymethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 170218948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (CID 174154666) is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]12COC(n3ccc(=O)cc3)(CO1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The InChIKey is PPVAVOOWCKDTRC-BQRQEFCASA-N. The full InChI is InChI=1S/C20H28N2O7/c1-17(2,3)29-16(24)21-10-19-11-26-20(12-25-19,22-8-6-13(23)7-9-22)15-14(19)27-18(4,5)28-15/h6-9,14-15H,10-12H2,1-5H3,(H,21,24)/t14-,15+,19+,20?/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate has a molecular weight of 408.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is sourced from PubChem (CID 174154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).