tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate

C27H33NO6 — CID 102166462

IUPACtert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate
SMILESCOc1cc2cc(C3CCCN3C(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C27H33NO6/c1-27(2,3)34-26(29)28-10-8-9-21(28)20-11-16-12-22(30-4)23(31-5)13-17(16)18-14-24(32-6)25(33-7)15-19(18)20/h11-15,21H,8-10H2,1-7H3
InChIKeyGULVWESTFKGNPZ-UHFFFAOYSA-N
MW467.56 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate (PubChem CID 102166462) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate
PubChem CID102166462
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate
SMILESCOc1cc2cc(C3CCCN3C(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C27H33NO6/c1-27(2,3)34-26(29)28-10-8-9-21(28)20-11-16-12-22(30-4)23(31-5)13-17(16)18-14-24(32-6)25(33-7)15-19(18)20/h11-15,21H,8-10H2,1-7H3
InChIKeyGULVWESTFKGNPZ-UHFFFAOYSA-N
XLogP6.10
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
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CID 67470714
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate (CID 102166462) is tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate is COc1cc2cc(C3CCCN3C(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate?
The InChIKey is GULVWESTFKGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-27(2,3)34-26(29)28-10-8-9-21(28)20-11-16-12-22(30-4)23(31-5)13-17(16)18-14-24(32-6)25(33-7)15-19(18)20/h11-15,21H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102166462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).