(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid

C35H46N2O9 — CID 162822764

IUPAC(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)[C@H]3[C@H](c4ccccc4)[C@H](C(=O)O)[C@]3(C)C(=O)O[C@@H]3C[C@@H]4C[C@H](O)C[C@H]3N4C)C[C@H]1N2C
InChIInChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6-/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,35-/m0/s1
InChIKeyBUFUGHAGZDAHJK-RZRHYFNOSA-N
MW638.76 g/mol
LogP2.90
Rot. Bonds8

About (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid

(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid (PubChem CID 162822764) has the molecular formula C35H46N2O9 and a molecular weight of 638.76 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid
PubChem CID162822764
Molecular FormulaC35H46N2O9
Molecular Weight638.76 g/mol
Exact Mass638.32
IUPAC Name(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)[C@H]3[C@H](c4ccccc4)[C@H](C(=O)O)[C@]3(C)C(=O)O[C@@H]3C[C@@H]4C[C@H](O)C[C@H]3N4C)C[C@H]1N2C
InChIInChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6-/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,35-/m0/s1
InChIKeyBUFUGHAGZDAHJK-RZRHYFNOSA-N
XLogP2.90
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid (CID 162822764) is (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid is C/C=C(/C)C(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)[C@H]3[C@H](c4ccccc4)[C@H](C(=O)O)[C@]3(C)C(=O)O[C@@H]3C[C@@H]4C[C@H](O)C[C@H]3N4C)C[C@H]1N2C.
What is the InChIKey of (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid?
The InChIKey is BUFUGHAGZDAHJK-RZRHYFNOSA-N. The full InChI is InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6-/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,35-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid?
(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid has a molecular weight of 638.76 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 162822764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).