tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate

C20H26N2O3 — CID 169452069

IUPACtert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
SMILESC#Cc1c(C)cccc1C(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26N2O3/c1-6-16-14(2)9-7-11-17(16)18(23)22-12-8-10-15(13-22)21-19(24)25-20(3,4)5/h1,7,9,11,15H,8,10,12-13H2,2-5H3,(H,21,24)/t15-/m1/s1
InChIKeyIGVKDXPCQLUELC-OAHLLOKOSA-N
MW342.44 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate (PubChem CID 169452069) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
PubChem CID169452069
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nametert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
SMILESC#Cc1c(C)cccc1C(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26N2O3/c1-6-16-14(2)9-7-11-17(16)18(23)22-12-8-10-15(13-22)21-19(24)25-20(3,4)5/h1,7,9,11,15H,8,10,12-13H2,2-5H3,(H,21,24)/t15-/m1/s1
InChIKeyIGVKDXPCQLUELC-OAHLLOKOSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
tert-butyl N-[(3R)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]carbamate
CID 99832684
tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
CID 165429722
tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
N-[1-(2-amino-3-methylbenzoyl)piperidin-3-yl]acetamide
CID 61109681
tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
CID 171390378
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate (CID 169452069) is tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate is C#Cc1c(C)cccc1C(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate?
The InChIKey is IGVKDXPCQLUELC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-16-14(2)9-7-11-17(16)18(23)22-12-8-10-15(13-22)21-19(24)25-20(3,4)5/h1,7,9,11,15H,8,10,12-13H2,2-5H3,(H,21,24)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 169452069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).