benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate

C17H23NO3 — CID 138977762

IUPACbenzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C/C=C/CO)CC1
InChIInChI=1S/C17H23NO3/c19-13-5-4-6-15-9-11-18(12-10-15)17(20)21-14-16-7-2-1-3-8-16/h1-5,7-8,15,19H,6,9-14H2/b5-4+
InChIKeyBYOQMNTXNURTOF-SNAWJCMRSA-N
MW289.37 g/mol
LogP2.97
Rot. Bonds5

About benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate

benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate (PubChem CID 138977762) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
PubChem CID138977762
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C/C=C/CO)CC1
InChIInChI=1S/C17H23NO3/c19-13-5-4-6-15-9-11-18(12-10-15)17(20)21-14-16-7-2-1-3-8-16/h1-5,7-8,15,19H,6,9-14H2/b5-4+
InChIKeyBYOQMNTXNURTOF-SNAWJCMRSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate (CID 138977762) is benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C/C=C/CO)CC1.
What is the InChIKey of benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate?
The InChIKey is BYOQMNTXNURTOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H23NO3/c19-13-5-4-6-15-9-11-18(12-10-15)17(20)21-14-16-7-2-1-3-8-16/h1-5,7-8,15,19H,6,9-14H2/b5-4+.
What are the key properties of benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate?
benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 138977762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).