tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate

C21H29N3O2 — CID 10641942

IUPACtert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
SMILESCC1NCC([C@@H]2CCCN2C(=O)OC(C)(C)C)c2c1[nH]c1ccccc21
InChIInChI=1S/C21H29N3O2/c1-13-19-18(14-8-5-6-9-16(14)23-19)15(12-22-13)17-10-7-11-24(17)20(25)26-21(2,3)4/h5-6,8-9,13,15,17,22-23H,7,10-12H2,1-4H3/t13?,15?,17-/m0/s1
InChIKeyLWQCDAXSIQRGIA-PGEKIEPBSA-N
MW355.48 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 10641942) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
PubChem CID10641942
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nametert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
SMILESCC1NCC([C@@H]2CCCN2C(=O)OC(C)(C)C)c2c1[nH]c1ccccc21
InChIInChI=1S/C21H29N3O2/c1-13-19-18(14-8-5-6-9-16(14)23-19)15(12-22-13)17-10-7-11-24(17)20(25)26-21(2,3)4/h5-6,8-9,13,15,17,22-23H,7,10-12H2,1-4H3/t13?,15?,17-/m0/s1
InChIKeyLWQCDAXSIQRGIA-PGEKIEPBSA-N
XLogP4.32
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate
CID 51688083
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-9H-carbazole-1-carboxylic acid
CID 130362468
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 144976888
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate (CID 10641942) is tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate is CC1NCC([C@@H]2CCCN2C(=O)OC(C)(C)C)c2c1[nH]c1ccccc21.
What is the InChIKey of tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is LWQCDAXSIQRGIA-PGEKIEPBSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-19-18(14-8-5-6-9-16(14)23-19)15(12-22-13)17-10-7-11-24(17)20(25)26-21(2,3)4/h5-6,8-9,13,15,17,22-23H,7,10-12H2,1-4H3/t13?,15?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10641942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).