tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate

C27H33NO4 — CID 71507490

IUPACtert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc2cc(CC3CCCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1
InChIInChI=1S/C27H33NO4/c1-27(2,3)32-26(29)28-13-7-6-8-20(28)15-19-14-18-9-10-21(30-4)16-24(18)25-17-22(31-5)11-12-23(19)25/h9-12,14,16-17,20H,6-8,13,15H2,1-5H3
InChIKeyFIORXSZFTSSNIV-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate

tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate (PubChem CID 71507490) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate
PubChem CID71507490
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nametert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc2cc(CC3CCCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1
InChIInChI=1S/C27H33NO4/c1-27(2,3)32-26(29)28-13-7-6-8-20(28)15-19-14-18-9-10-21(30-4)16-24(18)25-17-22(31-5)11-12-23(19)25/h9-12,14,16-17,20H,6-8,13,15H2,1-5H3
InChIKeyFIORXSZFTSSNIV-UHFFFAOYSA-N
XLogP6.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 71507489
tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 175483366
tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 134841951
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986606
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate (CID 71507490) is tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate is COc1ccc2cc(CC3CCCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1.
What is the InChIKey of tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate?
The InChIKey is FIORXSZFTSSNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-27(2,3)32-26(29)28-13-7-6-8-20(28)15-19-14-18-9-10-21(30-4)16-24(18)25-17-22(31-5)11-12-23(19)25/h9-12,14,16-17,20H,6-8,13,15H2,1-5H3.
What are the key properties of tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71507490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).