tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate

C19H26N2O2 — CID 110189012

IUPACtert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCCN1Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)17-10-6-7-11-21(17)13-14-12-20-16-9-5-4-8-15(14)16/h4-5,8-9,12,17,20H,6-7,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyTYHSTUKXKYAFGP-KRWDZBQOSA-N
MW314.43 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate

tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate (PubChem CID 110189012) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
PubChem CID110189012
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nametert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCCN1Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)17-10-6-7-11-21(17)13-14-12-20-16-9-5-4-8-15(14)16/h4-5,8-9,12,17,20H,6-7,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyTYHSTUKXKYAFGP-KRWDZBQOSA-N
XLogP3.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
propan-2-yl (2S)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate
CID 171080037
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
1-(1H-indol-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 91955823
tert-butyl 1-phenoxypiperidine-2-carboxylate
CID 173183705
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate (CID 110189012) is tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCCN1Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate?
The InChIKey is TYHSTUKXKYAFGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)17-10-6-7-11-21(17)13-14-12-20-16-9-5-4-8-15(14)16/h4-5,8-9,12,17,20H,6-7,10-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate?
tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate is sourced from PubChem (CID 110189012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).