[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate

C22H28ClNO5 — CID 69033393

IUPAC[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCc1cc(Cl)ccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(OC(=O)O)(C3)C2
InChIInChI=1S/C22H28ClNO5/c1-12-6-16(23)4-5-17(12)28-21(2,3)19(25)24-18-14-7-13-8-15(18)11-22(9-13,10-14)29-20(26)27/h4-6,13-15,18H,7-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15+,18?,22?
InChIKeyNETFXYOBUZYNOX-ZLAJUMPISA-N
MW421.92 g/mol
LogP4.56
Rot. Bonds5

About [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate

[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate (PubChem CID 69033393) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate.

Molecular Properties

Compound Name[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate
PubChem CID69033393
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCc1cc(Cl)ccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(OC(=O)O)(C3)C2
InChIInChI=1S/C22H28ClNO5/c1-12-6-16(23)4-5-17(12)28-21(2,3)19(25)24-18-14-7-13-8-15(18)11-22(9-13,10-14)29-20(26)27/h4-6,13-15,18H,7-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15+,18?,22?
InChIKeyNETFXYOBUZYNOX-ZLAJUMPISA-N
XLogP4.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate?
The IUPAC name of [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate (CID 69033393) is [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate.
What is the SMILES notation for [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate?
The canonical SMILES for [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate is Cc1cc(Cl)ccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(OC(=O)O)(C3)C2.
What is the InChIKey of [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate?
The InChIKey is NETFXYOBUZYNOX-ZLAJUMPISA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-12-6-16(23)4-5-17(12)28-21(2,3)19(25)24-18-14-7-13-8-15(18)11-22(9-13,10-14)29-20(26)27/h4-6,13-15,18H,7-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15+,18?,22?.
What are the key properties of [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate?
[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate has a molecular weight of 421.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate is sourced from PubChem (CID 69033393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).