ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate

C17H25NO4 — CID 163783877

IUPACethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(O)OC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO4/c1-3-22-16(20)17(15(19)21-2)9-11-18(12-10-17)13-14-7-5-4-6-8-14/h4-8,15,19H,3,9-13H2,1-2H3
InChIKeyMQXBANMEOTZPLN-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.80
Rot. Bonds6

About ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate

ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate (PubChem CID 163783877) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
PubChem CID163783877
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(O)OC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO4/c1-3-22-16(20)17(15(19)21-2)9-11-18(12-10-17)13-14-7-5-4-6-8-14/h4-8,15,19H,3,9-13H2,1-2H3
InChIKeyMQXBANMEOTZPLN-UHFFFAOYSA-N
XLogP1.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033578
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate (CID 163783877) is ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate is CCOC(=O)C1(C(O)OC)CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate?
The InChIKey is MQXBANMEOTZPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-22-16(20)17(15(19)21-2)9-11-18(12-10-17)13-14-7-5-4-6-8-14/h4-8,15,19H,3,9-13H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate?
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 163783877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).