(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H19NO6 — CID 100936712

IUPAC(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-5-6-7(9(14)10(15)16)8(6)11(17)19-4/h6-9H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+/m1/s1
InChIKeyNLPITAQUCMWOSH-XAVMHZPKSA-N
MW285.30 g/mol
LogP0.73
Rot. Bonds2

About (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 100936712) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID100936712
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-5-6-7(9(14)10(15)16)8(6)11(17)19-4/h6-9H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+/m1/s1
InChIKeyNLPITAQUCMWOSH-XAVMHZPKSA-N
XLogP0.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
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
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
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
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425149
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 (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 100936712) is (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is COC(=O)[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is NLPITAQUCMWOSH-XAVMHZPKSA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-5-6-7(9(14)10(15)16)8(6)11(17)19-4/h6-9H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 100936712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).