1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium

C23H28NO5V- — CID 58319152

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1C1=CC(=O)Cc2c[c-]ccc21.[V]
InChIInChI=1S/C23H28NO5.V/c1-5-28-21(26)20-14-24(22(27)29-23(2,3)4)11-10-18(20)19-13-16(25)12-15-8-6-7-9-17(15)19;/h7-9,13,18,20H,5,10-12,14H2,1-4H3;/q-1;/t18?,20-;/m0./s1
InChIKeyKWTAOPLYRGUCPU-PTTASYIOSA-N
MW449.42 g/mol
LogP3.43
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium

1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium (PubChem CID 58319152) has the molecular formula C23H28NO5V- and a molecular weight of 449.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium
PubChem CID58319152
Molecular FormulaC23H28NO5V-
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1C1=CC(=O)Cc2c[c-]ccc21.[V]
InChIInChI=1S/C23H28NO5.V/c1-5-28-21(26)20-14-24(22(27)29-23(2,3)4)11-10-18(20)19-13-16(25)12-15-8-6-7-9-17(15)19;/h7-9,13,18,20H,5,10-12,14H2,1-4H3;/q-1;/t18?,20-;/m0./s1
InChIKeyKWTAOPLYRGUCPU-PTTASYIOSA-N
XLogP3.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium (CID 58319152) is 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1C1=CC(=O)Cc2c[c-]ccc21.[V].
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium?
The InChIKey is KWTAOPLYRGUCPU-PTTASYIOSA-N. The full InChI is InChI=1S/C23H28NO5.V/c1-5-28-21(26)20-14-24(22(27)29-23(2,3)4)11-10-18(20)19-13-16(25)12-15-8-6-7-9-17(15)19;/h7-9,13,18,20H,5,10-12,14H2,1-4H3;/q-1;/t18?,20-;/m0./s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium?
1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium has a molecular weight of 449.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium is sourced from PubChem (CID 58319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).