tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate

C21H30N2O2 — CID 101450013

IUPACtert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C21H30N2O2/c1-5-15-14-23(20(24)25-21(2,3)4)11-10-16(15)12-18-13-17-8-6-7-9-19(17)22-18/h6-9,13,15-16,22H,5,10-12,14H2,1-4H3/t15-,16-/m0/s1
InChIKeyMQYFTHDLGXZMRW-HOTGVXAUSA-N
MW342.48 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate (PubChem CID 101450013) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
PubChem CID101450013
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Nametert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C21H30N2O2/c1-5-15-14-23(20(24)25-21(2,3)4)11-10-16(15)12-18-13-17-8-6-7-9-19(17)22-18/h6-9,13,15-16,22H,5,10-12,14H2,1-4H3/t15-,16-/m0/s1
InChIKeyMQYFTHDLGXZMRW-HOTGVXAUSA-N
XLogP4.99
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 3-[[1H-indole-2-carbonyl(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate
CID 142459395
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
CID 69269361
tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 18293336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate (CID 101450013) is tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Cc1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate?
The InChIKey is MQYFTHDLGXZMRW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-5-15-14-23(20(24)25-21(2,3)4)11-10-16(15)12-18-13-17-8-6-7-9-19(17)22-18/h6-9,13,15-16,22H,5,10-12,14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 101450013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).