benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate

C23H34N2O7 — CID 59455623

IUPACbenzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CN(C(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C23H34N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-14-24(13-12-18(17)26)19(27)30-15-16-10-8-7-9-11-16/h7-11,17-18,26H,12-15H2,1-6H3
InChIKeyJHCICODCWYHUAI-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.93
Rot. Bonds3

About benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate

benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate (PubChem CID 59455623) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
PubChem CID59455623
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Namebenzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CN(C(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C23H34N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-14-24(13-12-18(17)26)19(27)30-15-16-10-8-7-9-11-16/h7-11,17-18,26H,12-15H2,1-6H3
InChIKeyJHCICODCWYHUAI-UHFFFAOYSA-N
XLogP3.93
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate (CID 59455623) is benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CN(C(=O)OCc2ccccc2)CCC1O.
What is the InChIKey of benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is JHCICODCWYHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-14-24(13-12-18(17)26)19(27)30-15-16-10-8-7-9-11-16/h7-11,17-18,26H,12-15H2,1-6H3.
What are the key properties of benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate?
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 59455623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).