tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate

C24H28N2O3 — CID 175483366

IUPACtert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(c1)c(CC1CCCN1C(=O)OC(C)(C)C)nc1ccccc12
InChIInChI=1S/C24H28N2O3/c1-24(2,3)29-23(27)26-13-7-8-16(26)14-22-20-15-17(28-4)11-12-18(20)19-9-5-6-10-21(19)25-22/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3
InChIKeyDRFWPMZPKDMECZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.34
Rot. Bonds3

About tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 175483366) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID175483366
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nametert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(c1)c(CC1CCCN1C(=O)OC(C)(C)C)nc1ccccc12
InChIInChI=1S/C24H28N2O3/c1-24(2,3)29-23(27)26-13-7-8-16(26)14-22-20-15-17(28-4)11-12-18(20)19-9-5-6-10-21(19)25-22/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3
InChIKeyDRFWPMZPKDMECZ-UHFFFAOYSA-N
XLogP5.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.34
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-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate
CID 71507490
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 (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 175483366) is tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate is COc1ccc2c(c1)c(CC1CCCN1C(=O)OC(C)(C)C)nc1ccccc12.
What is the InChIKey of tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is DRFWPMZPKDMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-24(2,3)29-23(27)26-13-7-8-16(26)14-22-20-15-17(28-4)11-12-18(20)19-9-5-6-10-21(19)25-22/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175483366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).