tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C18H26N2O3 — CID 123179489

IUPACtert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC2CN1CN2OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)16-10-9-15-11-19(16)13-20(15)22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15?,16-/m0/s1
InChIKeyLAIRBSFBUWSNNI-LYKKTTPLSA-N
MW318.42 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123179489) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123179489
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC2CN1CN2OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)16-10-9-15-11-19(16)13-20(15)22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15?,16-/m0/s1
InChIKeyLAIRBSFBUWSNNI-LYKKTTPLSA-N
XLogP2.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone
CID 141438257
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
CID 123849551
tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 10904059
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 123179489) is tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC2CN1CN2OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LAIRBSFBUWSNNI-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)16-10-9-15-11-19(16)13-20(15)22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123179489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).