tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate

C18H31NO2 — CID 170900277

IUPACtert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
SMILESC#CCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO2/c1-5-6-7-8-9-10-11-16-12-14-19(15-13-16)17(20)21-18(2,3)4/h1,16H,6-15H2,2-4H3
InChIKeyYWMXADSRFJAMAI-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate

tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate (PubChem CID 170900277) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
PubChem CID170900277
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
SMILESC#CCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO2/c1-5-6-7-8-9-10-11-16-12-14-19(15-13-16)17(20)21-18(2,3)4/h1,16H,6-15H2,2-4H3
InChIKeyYWMXADSRFJAMAI-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-[5-tri(propan-2-yl)silylpent-4-ynyl]piperidine-1-carboxylate
CID 178018979
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[5-(3-oxo-1,2-oxazolidin-2-yl)pentyl]piperidine-1-carboxylate
CID 146627420
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate (CID 170900277) is tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate is C#CCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate?
The InChIKey is YWMXADSRFJAMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-6-7-8-9-10-11-16-12-14-19(15-13-16)17(20)21-18(2,3)4/h1,16H,6-15H2,2-4H3.
What are the key properties of tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate?
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 170900277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).