ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate

C16H21NO4 — CID 115538788

IUPACethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CO)cc2)C1
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)14-4-3-9-17(10-14)15(19)13-7-5-12(11-18)6-8-13/h5-8,14,18H,2-4,9-11H2,1H3/t14-/m1/s1
InChIKeyFADXWLRCLRWFLM-CQSZACIVSA-N
MW291.35 g/mol
LogP1.59
Rot. Bonds4

About ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate (PubChem CID 115538788) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
PubChem CID115538788
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CO)cc2)C1
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)14-4-3-9-17(10-14)15(19)13-7-5-12(11-18)6-8-13/h5-8,14,18H,2-4,9-11H2,1H3/t14-/m1/s1
InChIKeyFADXWLRCLRWFLM-CQSZACIVSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
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ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
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CID 43404461

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate (CID 115538788) is ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CO)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is FADXWLRCLRWFLM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-16(20)14-4-3-9-17(10-14)15(19)13-7-5-12(11-18)6-8-13/h5-8,14,18H,2-4,9-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 115538788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).