propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate

C20H35N3O3 — CID 154819835

IUPACpropan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)CC1
InChIInChI=1S/C20H35N3O3/c1-14(2)25-19(24)22-9-6-15(7-10-22)23-12-17-16(11-21(3)4)18-5-8-20(17,13-23)26-18/h14-18H,5-13H2,1-4H3/t16-,17+,18+,20+/m0/s1
InChIKeyCSSZTPNXRDJJCL-JRBPQWBISA-N
MW365.52 g/mol
LogP2.04
Rot. Bonds4

About propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate

propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate (PubChem CID 154819835) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate
PubChem CID154819835
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Namepropan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)CC1
InChIInChI=1S/C20H35N3O3/c1-14(2)25-19(24)22-9-6-15(7-10-22)23-12-17-16(11-21(3)4)18-5-8-20(17,13-23)26-18/h14-18H,5-13H2,1-4H3/t16-,17+,18+,20+/m0/s1
InChIKeyCSSZTPNXRDJJCL-JRBPQWBISA-N
XLogP2.04
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
CID 154820317
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-methyl-2-phenylpropan-1-one
CID 155492968
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
N-[[(1S,5S,6R,7R)-3-cyclohexyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 155498761
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate
CID 171317280
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
1-[(1S,5S,6R,7R)-3-(2-ethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155505538
[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 162636233
N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylthiophene-2-carboxamide
CID 155506452
[(1R,5R,6S,7S)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 162633465
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate (CID 154819835) is propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)CC1.
What is the InChIKey of propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate?
The InChIKey is CSSZTPNXRDJJCL-JRBPQWBISA-N. The full InChI is InChI=1S/C20H35N3O3/c1-14(2)25-19(24)22-9-6-15(7-10-22)23-12-17-16(11-21(3)4)18-5-8-20(17,13-23)26-18/h14-18H,5-13H2,1-4H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate has a molecular weight of 365.52 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154819835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).