(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

C21H32N2O7 — CID 132522267

IUPAC(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
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(CO)[C@@H](C(=O)N1[C@H]3CC[C@@]1(CO)[C@@H](C(=O)O)C3)C2
InChIInChI=1S/C21H32N2O7/c1-19(2,3)30-18(29)23-13-5-6-20(23,10-24)14(8-13)16(26)22-12-4-7-21(22,11-25)15(9-12)17(27)28/h12-15,24-25H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14+,15+,20+,21+/m0/s1
InChIKeyFGQJLZKCXZENNW-PUVFYOGNSA-N
MW424.49 g/mol
LogP0.96
Rot. Bonds4

About (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

(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 (PubChem CID 132522267) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132522267
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(CO)[C@@H](C(=O)N1[C@H]3CC[C@@]1(CO)[C@@H](C(=O)O)C3)C2
InChIInChI=1S/C21H32N2O7/c1-19(2,3)30-18(29)23-13-5-6-20(23,10-24)14(8-13)16(26)22-12-4-7-21(22,11-25)15(9-12)17(27)28/h12-15,24-25H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14+,15+,20+,21+/m0/s1
InChIKeyFGQJLZKCXZENNW-PUVFYOGNSA-N
XLogP0.96
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
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
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
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 (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl 1-pyrrolidin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165341180
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(CO)[C@@H](C(=O)N1[C@H]3CC[C@@]1(CO)[C@@H](C(=O)O)C3)C2.
What is the InChIKey of (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?
The InChIKey is FGQJLZKCXZENNW-PUVFYOGNSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-19(2,3)30-18(29)23-13-5-6-20(23,10-24)14(8-13)16(26)22-12-4-7-21(22,11-25)15(9-12)17(27)28/h12-15,24-25H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14+,15+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.49 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132522267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).