tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate

C13H21N3O6 — CID 134219912

IUPACtert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(C)(C)N=O)O[C@@H](C(=O)N=O)C1
InChIInChI=1S/C13H21N3O6/c1-12(2,3)22-11(18)16-6-8(10(17)14-19)21-9(7-16)13(4,5)15-20/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyMHUKWLYAWDNBMQ-BDAKNGLRSA-N
MW315.33 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate

tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate (PubChem CID 134219912) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate
PubChem CID134219912
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Nametert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(C)(C)N=O)O[C@@H](C(=O)N=O)C1
InChIInChI=1S/C13H21N3O6/c1-12(2,3)22-11(18)16-6-8(10(17)14-19)21-9(7-16)13(4,5)15-20/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyMHUKWLYAWDNBMQ-BDAKNGLRSA-N
XLogP1.83
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
(2R,6S)-6-(dimethylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
CID 118306516
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560336
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate (CID 134219912) is tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(C)(C)N=O)O[C@@H](C(=O)N=O)C1.
What is the InChIKey of tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate?
The InChIKey is MHUKWLYAWDNBMQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-12(2,3)22-11(18)16-6-8(10(17)14-19)21-9(7-16)13(4,5)15-20/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate?
tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-(2-nitrosopropan-2-yl)-6-(oxocarbamoyl)morpholine-4-carboxylate is sourced from PubChem (CID 134219912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).