[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate

C28H44N4O8 — CID 165145291

IUPAC[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate
SMILESCOCC1(CN(CC2(COC)C(=O)C3CCN2CC3)C(=O)O[C@@H]2CCC[C@H](OC(N)=O)C2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H44N4O8/c1-37-17-27(23(33)19-6-10-31(27)11-7-19)15-30(26(36)40-22-5-3-4-21(14-22)39-25(29)35)16-28(18-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H2,29,35)/t21-,22+,27?,28?/m0/s1
InChIKeyKTXOIQVZLKKAQN-QXZXFLCZSA-N
MW564.68 g/mol
LogP1.19
Rot. Bonds10

About [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate

[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate (PubChem CID 165145291) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate
PubChem CID165145291
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate
SMILESCOCC1(CN(CC2(COC)C(=O)C3CCN2CC3)C(=O)O[C@@H]2CCC[C@H](OC(N)=O)C2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H44N4O8/c1-37-17-27(23(33)19-6-10-31(27)11-7-19)15-30(26(36)40-22-5-3-4-21(14-22)39-25(29)35)16-28(18-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H2,29,35)/t21-,22+,27?,28?/m0/s1
InChIKeyKTXOIQVZLKKAQN-QXZXFLCZSA-N
XLogP1.19
TPSA140.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate?
The IUPAC name of [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate (CID 165145291) is [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate.
What is the SMILES notation for [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate?
The canonical SMILES for [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate is COCC1(CN(CC2(COC)C(=O)C3CCN2CC3)C(=O)O[C@@H]2CCC[C@H](OC(N)=O)C2)C(=O)C2CCN1CC2.
What is the InChIKey of [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate?
The InChIKey is KTXOIQVZLKKAQN-QXZXFLCZSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-37-17-27(23(33)19-6-10-31(27)11-7-19)15-30(26(36)40-22-5-3-4-21(14-22)39-25(29)35)16-28(18-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H2,29,35)/t21-,22+,27?,28?/m0/s1.
What are the key properties of [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate?
[(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate has a molecular weight of 564.68 g/mol, XLogP of 1.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-carbamoyloxycyclohexyl] N,N-bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl]carbamate is sourced from PubChem (CID 165145291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).