[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid

C15H16N2O3 — CID 134264337

IUPAC[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid
SMILESC#Cc1cccc(C(=O)N2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C15H16N2O3/c1-2-11-4-3-5-12(10-11)14(18)17-8-6-13(7-9-17)16-15(19)20/h1,3-5,10,13,16H,6-9H2,(H,19,20)
InChIKeyVEMAVCPBHPLBAQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds2

About [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid

[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid (PubChem CID 134264337) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid
PubChem CID134264337
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid
SMILESC#Cc1cccc(C(=O)N2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C15H16N2O3/c1-2-11-4-3-5-12(10-11)14(18)17-8-6-13(7-9-17)16-15(19)20/h1,3-5,10,13,16H,6-9H2,(H,19,20)
InChIKeyVEMAVCPBHPLBAQ-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170459136
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]but-2-ynamide
CID 146083702
N-[1-(3-methylbenzoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110820278
[1-(4-chlorobenzoyl)piperidin-4-yl]carbamic acid
CID 154188443
3-ethynylbenzoic acid
CID 15897047
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
CID 110820501
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110820497
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid (CID 134264337) is [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid is C#Cc1cccc(C(=O)N2CCC(NC(=O)O)CC2)c1.
What is the InChIKey of [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid?
The InChIKey is VEMAVCPBHPLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-11-4-3-5-12(10-11)14(18)17-8-6-13(7-9-17)16-15(19)20/h1,3-5,10,13,16H,6-9H2,(H,19,20).
What are the key properties of [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid?
[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 134264337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).