benzyl 4-ethynylpiperidine-1-carboxylate

C15H17NO2 — CID 126797046

IUPACbenzyl 4-ethynylpiperidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H17NO2/c1-2-13-8-10-16(11-9-13)15(17)18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyNPQOOIHCWGQKNH-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.67
Rot. Bonds2

About benzyl 4-ethynylpiperidine-1-carboxylate

benzyl 4-ethynylpiperidine-1-carboxylate (PubChem CID 126797046) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl 4-ethynylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethynylpiperidine-1-carboxylate
PubChem CID126797046
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl 4-ethynylpiperidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H17NO2/c1-2-13-8-10-16(11-9-13)15(17)18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyNPQOOIHCWGQKNH-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethynylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-ethynylpiperidine-1-carboxylate (CID 126797046) is benzyl 4-ethynylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-ethynylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-ethynylpiperidine-1-carboxylate is C#CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-ethynylpiperidine-1-carboxylate?
The InChIKey is NPQOOIHCWGQKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-13-8-10-16(11-9-13)15(17)18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2.
What are the key properties of benzyl 4-ethynylpiperidine-1-carboxylate?
benzyl 4-ethynylpiperidine-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethynylpiperidine-1-carboxylate is sourced from PubChem (CID 126797046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).