methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H34N2O7 — CID 139186977

IUPACmethyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7/c1-20(2,3)31-19(29)24-14-6-7-21(24,11-25)15(9-14)17(27)23-13-5-8-22(23,12-26)16(10-13)18(28)30-4/h13-16,25-26H,5-12H2,1-4H3/t13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyBCYWFZHZOZCUPW-XLUXSENHSA-N
MW438.52 g/mol
LogP1.05
Rot. Bonds4

About methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 139186977) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID139186977
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Namemethyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7/c1-20(2,3)31-19(29)24-14-6-7-21(24,11-25)15(9-14)17(27)23-13-5-8-22(23,12-26)16(10-13)18(28)30-4/h13-16,25-26H,5-12H2,1-4H3/t13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyBCYWFZHZOZCUPW-XLUXSENHSA-N
XLogP1.05
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1S,2S,4S)-1-(hydroxymethyl)-7-[(1S,2S,4S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 132522267
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90318891
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 1-pyrrolidin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165341180
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 139186977) is methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)[C@H]1C[C@H]2CC[C@]1(CO)N2C(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BCYWFZHZOZCUPW-XLUXSENHSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-20(2,3)31-19(29)24-14-6-7-21(24,11-25)15(9-14)17(27)23-13-5-8-22(23,12-26)16(10-13)18(28)30-4/h13-16,25-26H,5-12H2,1-4H3/t13-,14-,15-,16-,21-,22-/m1/s1.
What are the key properties of methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 139186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).