tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

C20H25NO4 — CID 98044393

IUPACtert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOc1cccc(CN2[C@H]3C=CC(=O)[C@H]2[C@H](C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3/t14-,16+,18+/m0/s1
InChIKeyXHKRZZKPVOIIPD-YXJHDRRASA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (PubChem CID 98044393) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
PubChem CID98044393
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOc1cccc(CN2[C@H]3C=CC(=O)[C@H]2[C@H](C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3/t14-,16+,18+/m0/s1
InChIKeyXHKRZZKPVOIIPD-YXJHDRRASA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 4913122
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900058
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]cyclobutyl]carbamate
CID 107850172
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (CID 98044393) is tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is COc1cccc(CN2[C@H]3C=CC(=O)[C@H]2[C@H](C(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The InChIKey is XHKRZZKPVOIIPD-YXJHDRRASA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3/t14-,16+,18+/m0/s1.
What are the key properties of tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6R)-8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is sourced from PubChem (CID 98044393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).