tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate

C28H33N3O4 — CID 18654361

IUPACtert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C28H33N3O4/c1-28(2,3)35-27(33)31-16-20(34-18-19-9-5-4-6-10-19)15-25(31)26(32)30-14-13-22-21-11-7-8-12-23(21)29-24(22)17-30/h4-12,20,25,29H,13-18H2,1-3H3/t20-,25+/m1/s1
InChIKeyQRKVEXZJCGJHMD-NLFFAJNJSA-N
MW475.59 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 18654361) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate
PubChem CID18654361
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nametert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C28H33N3O4/c1-28(2,3)35-27(33)31-16-20(34-18-19-9-5-4-6-10-19)15-25(31)26(32)30-14-13-22-21-11-7-8-12-23(21)29-24(22)17-30/h4-12,20,25,29H,13-18H2,1-3H3/t20-,25+/m1/s1
InChIKeyQRKVEXZJCGJHMD-NLFFAJNJSA-N
XLogP4.65
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate (CID 18654361) is tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is QRKVEXZJCGJHMD-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(2,3)35-27(33)31-16-20(34-18-19-9-5-4-6-10-19)15-25(31)26(32)30-14-13-22-21-11-7-8-12-23(21)29-24(22)17-30/h4-12,20,25,29H,13-18H2,1-3H3/t20-,25+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18654361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).