tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C15H28NO5P — CID 53473107

IUPACtert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOP(=O)(OC)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28NO5P/c1-15(2,3)21-14(17)16-12-9-7-6-8-11(12)10-13(16)22(18,19-4)20-5/h11-13H,6-10H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyRPFVNCXKGIZQHV-RWMBFGLXSA-N
MW333.37 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 53473107) has the molecular formula C15H28NO5P and a molecular weight of 333.37 g/mol. Its IUPAC name is tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID53473107
Molecular FormulaC15H28NO5P
Molecular Weight333.37 g/mol
Exact Mass333.17
IUPAC Nametert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOP(=O)(OC)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28NO5P/c1-15(2,3)21-14(17)16-12-9-7-6-8-11(12)10-13(16)22(18,19-4)20-5/h11-13H,6-10H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyRPFVNCXKGIZQHV-RWMBFGLXSA-N
XLogP4.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl 5-tert-butyl-2-dimethoxyphosphoryl-3-oxopyrrolidine-1-carboxylate
CID 72766947
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244
tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 154850457
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 53473107) is tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is COP(=O)(OC)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is RPFVNCXKGIZQHV-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H28NO5P/c1-15(2,3)21-14(17)16-12-9-7-6-8-11(12)10-13(16)22(18,19-4)20-5/h11-13H,6-10H2,1-5H3/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 53473107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).