(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate

C18H19NO4 — CID 35503747

IUPAC(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
SMILESCc1cccc(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C18H19NO4/c1-13-3-2-4-16(11-13)23-18(21)14-5-8-19(9-6-14)17(20)15-7-10-22-12-15/h2-4,7,10-12,14H,5-6,8-9H2,1H3
InChIKeyACHCOTKJSKPRJE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.05
Rot. Bonds3

About (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate

(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate (PubChem CID 35503747) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
PubChem CID35503747
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
SMILESCc1cccc(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C18H19NO4/c1-13-3-2-4-16(11-13)23-18(21)14-5-8-19(9-6-14)17(20)15-7-10-22-12-15/h2-4,7,10-12,14H,5-6,8-9H2,1H3
InChIKeyACHCOTKJSKPRJE-UHFFFAOYSA-N
XLogP3.05
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-methoxybenzamide
CID 38022754
N-[2-(3,5-dimethylphenoxy)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 51125128
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 90521938
1-(furan-3-carbonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 35676446
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 1-(furan-3-carbonyl)piperidine-4-carboxylate
CID 87011743
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87016342
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-(4-methylphenyl)-2-oxoacetamide
CID 38216371

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate (CID 35503747) is (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate is Cc1cccc(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1.
What is the InChIKey of (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is ACHCOTKJSKPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-3-2-4-16(11-13)23-18(21)14-5-8-19(9-6-14)17(20)15-7-10-22-12-15/h2-4,7,10-12,14H,5-6,8-9H2,1H3.
What are the key properties of (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
(3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 35503747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).