methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

C15H23NO3 — CID 7090697

IUPACmethyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3,(H,16,18)/t9-,10?,11?,12?,15?/m0/s1
InChIKeyMUOARHHMUAFOTJ-RXOVYUGGSA-N
MW265.35 g/mol
LogP1.88
Rot. Bonds3

About methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 7090697) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID7090697
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3,(H,16,18)/t9-,10?,11?,12?,15?/m0/s1
InChIKeyMUOARHHMUAFOTJ-RXOVYUGGSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 7090697) is methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is MUOARHHMUAFOTJ-RXOVYUGGSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3,(H,16,18)/t9-,10?,11?,12?,15?/m0/s1.
What are the key properties of methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
methyl (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 265.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 7090697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).