ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

C21H30N2O4 — CID 4223675

IUPACethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1
InChIInChI=1S/C21H30N2O4/c1-2-27-21(26)17-9-13-23(14-10-17)20(25)16-7-11-22(12-8-16)15-18-5-3-4-6-19(18)24/h3-6,16-17,24H,2,7-15H2,1H3
InChIKeyRTZLVGZWCSEUQF-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 4223675) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID4223675
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1
InChIInChI=1S/C21H30N2O4/c1-2-27-21(26)17-9-13-23(14-10-17)20(25)16-7-11-22(12-8-16)15-18-5-3-4-6-19(18)24/h3-6,16-17,24H,2,7-15H2,1H3
InChIKeyRTZLVGZWCSEUQF-UHFFFAOYSA-N
XLogP2.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-[(2-methoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate;oxalic acid
CID 2903679
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 4223675) is ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.
What is the InChIKey of ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is RTZLVGZWCSEUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-27-21(26)17-9-13-23(14-10-17)20(25)16-7-11-22(12-8-16)15-18-5-3-4-6-19(18)24/h3-6,16-17,24H,2,7-15H2,1H3.
What are the key properties of ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4223675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).