methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate

C22H28N2O5 — CID 21063241

IUPACmethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)[C@H](C)N(C(=O)C12CC3CC(CC(C(=O)OC)(C3)C1)C2)c1ccncc1
InChIInChI=1S/C22H28N2O5/c1-14(18(25)28-2)24(17-4-6-23-7-5-17)19(26)21-9-15-8-16(10-21)12-22(11-15,13-21)20(27)29-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?,21?,22?/m0/s1
InChIKeyOKEKBYHMMMRHIW-XWMZMHBISA-N
MW400.48 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate

methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate (PubChem CID 21063241) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate
PubChem CID21063241
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)[C@H](C)N(C(=O)C12CC3CC(CC(C(=O)OC)(C3)C1)C2)c1ccncc1
InChIInChI=1S/C22H28N2O5/c1-14(18(25)28-2)24(17-4-6-23-7-5-17)19(26)21-9-15-8-16(10-21)12-22(11-15,13-21)20(27)29-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?,21?,22?/m0/s1
InChIKeyOKEKBYHMMMRHIW-XWMZMHBISA-N
XLogP2.74
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate (CID 21063241) is methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate is COC(=O)[C@H](C)N(C(=O)C12CC3CC(CC(C(=O)OC)(C3)C1)C2)c1ccncc1.
What is the InChIKey of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate?
The InChIKey is OKEKBYHMMMRHIW-XWMZMHBISA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(18(25)28-2)24(17-4-6-23-7-5-17)19(26)21-9-15-8-16(10-21)12-22(11-15,13-21)20(27)29-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?,21?,22?/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate?
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate is sourced from PubChem (CID 21063241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).