tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate

C20H28N2O2 — CID 50896317

IUPACtert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1CCC2N1Cc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-20(2,3)24-19(23)22-17-11-12-18(22)16-10-9-15(17)21(16)13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3
InChIKeyJNYCTICTTLUZFK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate

tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate (PubChem CID 50896317) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
PubChem CID50896317
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1CCC2N1Cc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-20(2,3)24-19(23)22-17-11-12-18(22)16-10-9-15(17)21(16)13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3
InChIKeyJNYCTICTTLUZFK-UHFFFAOYSA-N
XLogP3.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11151138
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176790658
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The IUPAC name of tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate (CID 50896317) is tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The canonical SMILES for tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C1CCC2N1Cc1ccccc1.
What is the InChIKey of tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The InChIKey is JNYCTICTTLUZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20(2,3)24-19(23)22-17-11-12-18(22)16-10-9-15(17)21(16)13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3.
What are the key properties of tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate is sourced from PubChem (CID 50896317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).