tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate

C19H24N2O3 — CID 170459132

IUPACtert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
SMILESC#Cc1cccc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H24N2O3/c1-5-14-8-6-9-15(12-14)17(22)21-11-7-10-16(13-21)20-18(23)24-19(2,3)4/h1,6,8-9,12,16H,7,10-11,13H2,2-4H3,(H,20,23)
InChIKeySHXDQXOPDWFGTQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate (PubChem CID 170459132) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
PubChem CID170459132
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
SMILESC#Cc1cccc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H24N2O3/c1-5-14-8-6-9-15(12-14)17(22)21-11-7-10-16(13-21)20-18(23)24-19(2,3)4/h1,6,8-9,12,16H,7,10-11,13H2,2-4H3,(H,20,23)
InChIKeySHXDQXOPDWFGTQ-UHFFFAOYSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.80
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-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
CID 169452069
tert-butyl N-[(3S)-1-(5-ethenylnaphthalene-2-carbonyl)piperidin-3-yl]carbamate
CID 171396759
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[1-(4-chloroquinazoline-7-carbonyl)piperidin-3-yl]carbamate
CID 86598057
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate (CID 170459132) is tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate is C#Cc1cccc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate?
The InChIKey is SHXDQXOPDWFGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-14-8-6-9-15(12-14)17(22)21-11-7-10-16(13-21)20-18(23)24-19(2,3)4/h1,6,8-9,12,16H,7,10-11,13H2,2-4H3,(H,20,23).
What are the key properties of tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate has a molecular weight of 328.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 170459132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).