benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate

C22H24N2O6 — CID 87078162

IUPACbenzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(N(O)C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O6/c1-29-21(26)18-8-5-9-19(14-18)24(28)20(25)17-10-12-23(13-11-17)22(27)30-15-16-6-3-2-4-7-16/h2-9,14,17,28H,10-13,15H2,1H3
InChIKeyQROSOEFXNWTFEX-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.24
Rot. Bonds5

About benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate

benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 87078162) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID87078162
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namebenzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(N(O)C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O6/c1-29-21(26)18-8-5-9-19(14-18)24(28)20(25)17-10-12-23(13-11-17)22(27)30-15-16-6-3-2-4-7-16/h2-9,14,17,28H,10-13,15H2,1H3
InChIKeyQROSOEFXNWTFEX-UHFFFAOYSA-N
XLogP3.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl 4-[3-methoxypropyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 60593292
CID 90350135
CID 90350135
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
CID 69043234
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (CID 87078162) is benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is COC(=O)c1cccc(N(O)C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is QROSOEFXNWTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-21(26)18-8-5-9-19(14-18)24(28)20(25)17-10-12-23(13-11-17)22(27)30-15-16-6-3-2-4-7-16/h2-9,14,17,28H,10-13,15H2,1H3.
What are the key properties of benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87078162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).