benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate

C23H27N3O4 — CID 11177316

IUPACbenzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate
SMILESO=C1[C@@H]2CCC[C@H](C3=CN(C4CCCC4)C(=O)CN13)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-21-14-25-20(13-24(21)17-9-4-5-10-17)18-11-6-12-19(22(25)28)26(18)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1
InChIKeyTYMGPYAOZQLHNM-MOPGFXCFSA-N
MW409.49 g/mol
LogP3.01
Rot. Bonds3

About benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate

benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate (PubChem CID 11177316) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate
PubChem CID11177316
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namebenzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate
SMILESO=C1[C@@H]2CCC[C@H](C3=CN(C4CCCC4)C(=O)CN13)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-21-14-25-20(13-24(21)17-9-4-5-10-17)18-11-6-12-19(22(25)28)26(18)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1
InChIKeyTYMGPYAOZQLHNM-MOPGFXCFSA-N
XLogP3.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate with MolForge

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Related Compounds

benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 10710522
benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 130759567
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939289

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate?
The IUPAC name of benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate (CID 11177316) is benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate.
What is the SMILES notation for benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate?
The canonical SMILES for benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate is O=C1[C@@H]2CCC[C@H](C3=CN(C4CCCC4)C(=O)CN13)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate?
The InChIKey is TYMGPYAOZQLHNM-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21-14-25-20(13-24(21)17-9-4-5-10-17)18-11-6-12-19(22(25)28)26(18)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1.
What are the key properties of benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate?
benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S)-4-cyclopentyl-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-13-carboxylate is sourced from PubChem (CID 11177316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).