benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate

C23H32N2O7 — CID 102030569

IUPACbenzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H32N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-12-13-18(26)24(14-17)19(27)30-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/t17-/m0/s1
InChIKeyDUJOQPBPSQKASC-KRWDZBQOSA-N
MW448.52 g/mol
LogP4.49
Rot. Bonds3

About benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate

benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate (PubChem CID 102030569) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate
PubChem CID102030569
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Namebenzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H32N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-12-13-18(26)24(14-17)19(27)30-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/t17-/m0/s1
InChIKeyDUJOQPBPSQKASC-KRWDZBQOSA-N
XLogP4.49
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
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
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
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 (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate (CID 102030569) is benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCC(=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate?
The InChIKey is DUJOQPBPSQKASC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-22(2,3)31-20(28)25(21(29)32-23(4,5)6)17-12-13-18(26)24(14-17)19(27)30-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/t17-/m0/s1.
What are the key properties of benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate?
benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 102030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).