tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate

C19H26N2O3 — CID 69269361

IUPACtert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3ccccc32)C(CO)C1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-9-17(15(12-20)13-22)21-11-8-14-6-4-5-7-16(14)21/h4-8,11,15,17,22H,9-10,12-13H2,1-3H3
InChIKeyWZTLAEFZKFQJPU-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate (PubChem CID 69269361) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
PubChem CID69269361
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3ccccc32)C(CO)C1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-9-17(15(12-20)13-22)21-11-8-14-6-4-5-7-16(14)21/h4-8,11,15,17,22H,9-10,12-13H2,1-3H3
InChIKeyWZTLAEFZKFQJPU-UHFFFAOYSA-N
XLogP3.43
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 59421053
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 4-indol-1-yl-2,6-dimethylpiperidine-1-carboxylate
CID 69268975
tert-butyl (3R)-3-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 97181730
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
tert-butyl 4-[[(1R,2S)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128606
tert-butyl 4-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128492
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 131189995
tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
CID 101450013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate (CID 69269361) is tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3ccccc32)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate?
The InChIKey is WZTLAEFZKFQJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-9-17(15(12-20)13-22)21-11-8-14-6-4-5-7-16(14)21/h4-8,11,15,17,22H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 69269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).