1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate

C27H33N3O7 — CID 131749608

IUPAC1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C27H33N3O7/c1-27(2,3)36-26(34)29-14-19(28-35-15-16-7-5-4-6-8-16)11-12-20(29)25(33)37-30-23(31)21-17-9-10-18(13-17)22(21)24(30)32/h4-10,17-22,28H,11-15H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyKAKQYISTTHIZNO-VTJFTLGMSA-N
MW511.58 g/mol
LogP2.74
Rot. Bonds6

About 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate (PubChem CID 131749608) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
PubChem CID131749608
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C27H33N3O7/c1-27(2,3)36-26(34)29-14-19(28-35-15-16-7-5-4-6-8-16)11-12-20(29)25(33)37-30-23(31)21-17-9-10-18(13-17)22(21)24(30)32/h4-10,17-22,28H,11-15H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyKAKQYISTTHIZNO-VTJFTLGMSA-N
XLogP2.74
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
CID 122436930
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 134603819
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
CID 118084529

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate (CID 131749608) is 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate?
The InChIKey is KAKQYISTTHIZNO-VTJFTLGMSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-27(2,3)36-26(34)29-14-19(28-35-15-16-7-5-4-6-8-16)11-12-20(29)25(33)37-30-23(31)21-17-9-10-18(13-17)22(21)24(30)32/h4-10,17-22,28H,11-15H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate has a molecular weight of 511.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 131749608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).