[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate

C19H27NO4 — CID 42628595

IUPAC[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate
SMILESC[C@@H](OC(=O)N(C)Cc1ccccc1)[C@H]1O[C@]2(C)CCCC[C@H]1O2
InChIInChI=1S/C19H27NO4/c1-14(17-16-11-7-8-12-19(2,23-16)24-17)22-18(21)20(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16-,17-,19-/m1/s1
InChIKeyRSQNPNRXFSIMIL-KLICCBINSA-N
MW333.43 g/mol
LogP3.72
Rot. Bonds4

About [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate

[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate (PubChem CID 42628595) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate
PubChem CID42628595
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate
SMILESC[C@@H](OC(=O)N(C)Cc1ccccc1)[C@H]1O[C@]2(C)CCCC[C@H]1O2
InChIInChI=1S/C19H27NO4/c1-14(17-16-11-7-8-12-19(2,23-16)24-17)22-18(21)20(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16-,17-,19-/m1/s1
InChIKeyRSQNPNRXFSIMIL-KLICCBINSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate?
The IUPAC name of [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate (CID 42628595) is [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate.
What is the SMILES notation for [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate?
The canonical SMILES for [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate is C[C@@H](OC(=O)N(C)Cc1ccccc1)[C@H]1O[C@]2(C)CCCC[C@H]1O2.
What is the InChIKey of [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate?
The InChIKey is RSQNPNRXFSIMIL-KLICCBINSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(17-16-11-7-8-12-19(2,23-16)24-17)22-18(21)20(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16-,17-,19-/m1/s1.
What are the key properties of [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate?
[(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate has a molecular weight of 333.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,6R,8R)-6-methyl-7,9-dioxabicyclo[4.2.1]nonan-8-yl]ethyl] N-benzyl-N-methylcarbamate is sourced from PubChem (CID 42628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).