(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C20H31NO7 — CID 58311312

IUPAC(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCC(=O)O)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H31NO7/c1-19(2,3)28-14(24)9-11(7-8-13(22)23)17(25)21-10-12-15(20(12,4)5)16(21)18(26)27-6/h11-12,15-16H,7-10H2,1-6H3,(H,22,23)/t11-,12?,15+,16+/m1/s1
InChIKeyMOGRKQJJUSLXKM-PJYCRZSBSA-N
MW397.47 g/mol
LogP1.86
Rot. Bonds7

About (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 58311312) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID58311312
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCC(=O)O)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H31NO7/c1-19(2,3)28-14(24)9-11(7-8-13(22)23)17(25)21-10-12-15(20(12,4)5)16(21)18(26)27-6/h11-12,15-16H,7-10H2,1-6H3,(H,22,23)/t11-,12?,15+,16+/m1/s1
InChIKeyMOGRKQJJUSLXKM-PJYCRZSBSA-N
XLogP1.86
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid with MolForge

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Related Compounds

(1S,2S,5R)-3-tert-butyl 2-methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 45113829
(1R,2S,5S)-3-(Tert-butoxycarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 10848612
3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate
CID 11163641
(4S)-5-[(1R,2S,5S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 57846367
(4S)-5-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 57846550
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58262722
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311226
(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58311308
methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58519754
3-O-tert-butyl 2-O-methyl (2S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58766716
3-O-tert-butyl 2-O-methyl (1R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58807857

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 58311312) is (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is COC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCC(=O)O)CC(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is MOGRKQJJUSLXKM-PJYCRZSBSA-N. The full InChI is InChI=1S/C20H31NO7/c1-19(2,3)28-14(24)9-11(7-8-13(22)23)17(25)21-10-12-15(20(12,4)5)16(21)18(26)27-6/h11-12,15-16H,7-10H2,1-6H3,(H,22,23)/t11-,12?,15+,16+/m1/s1.
What are the key properties of (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 397.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 58311312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).