9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate

C16H23NO5 — CID 174170232

IUPAC9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C1C[C@@]3(O)C1[C@@H]23
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-6-8-7-5-16(20)10(7)11(16)9(8)12(17)13(18)21-4/h7-12,20H,5-6H2,1-4H3/t7?,8-,9-,10?,11-,12+,16-/m1/s1
InChIKeyRQFSAAIVDZJDAH-QHNJXHBZSA-N
MW309.36 g/mol
LogP1.02
Rot. Bonds1

About 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate

9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate (PubChem CID 174170232) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
PubChem CID174170232
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C1C[C@@]3(O)C1[C@@H]23
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-6-8-7-5-16(20)10(7)11(16)9(8)12(17)13(18)21-4/h7-12,20H,5-6H2,1-4H3/t7?,8-,9-,10?,11-,12+,16-/m1/s1
InChIKeyRQFSAAIVDZJDAH-QHNJXHBZSA-N
XLogP1.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate with MolForge

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Related Compounds

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CID 100936712
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425019
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
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(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
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1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate (CID 174170232) is 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C1C[C@@]3(O)C1[C@@H]23.
What is the InChIKey of 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate?
The InChIKey is RQFSAAIVDZJDAH-QHNJXHBZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-6-8-7-5-16(20)10(7)11(16)9(8)12(17)13(18)21-4/h7-12,20H,5-6H2,1-4H3/t7?,8-,9-,10?,11-,12+,16-/m1/s1.
What are the key properties of 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate?
9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate is sourced from PubChem (CID 174170232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).