benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate

C16H19NO5 — CID 59518028

IUPACbenzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCC1(C)OC2C3CC(ON3C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)20-13-11-8-12(14(13)21-16)22-17(11)15(18)19-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11?,12?,13?,14-/m1/s1
InChIKeyQTEGVZQIHDSYDP-SLDMJWGPSA-N
MW305.33 g/mol
LogP2.23
Rot. Bonds2

About benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate

benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate (PubChem CID 59518028) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
PubChem CID59518028
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCC1(C)OC2C3CC(ON3C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)20-13-11-8-12(14(13)21-16)22-17(11)15(18)19-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11?,12?,13?,14-/m1/s1
InChIKeyQTEGVZQIHDSYDP-SLDMJWGPSA-N
XLogP2.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate with MolForge

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Related Compounds

benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
benzyl (3aS,4S,7aS)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
CID 10872504
benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
CID 11728979
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The IUPAC name of benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate (CID 59518028) is benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate.
What is the SMILES notation for benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The canonical SMILES for benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate is CC1(C)OC2C3CC(ON3C(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The InChIKey is QTEGVZQIHDSYDP-SLDMJWGPSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)20-13-11-8-12(14(13)21-16)22-17(11)15(18)19-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11?,12?,13?,14-/m1/s1.
What are the key properties of benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate is sourced from PubChem (CID 59518028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).