tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate

C26H37NO4 — CID 58324803

IUPACtert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate
SMILESCC(C)(C)OC(=O)CCC1[C@@H]2CC3C[C@H]1CC(CNC(=O)OCc1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO4/c1-25(2,3)31-23(28)10-9-22-20-11-19-12-21(22)15-26(13-19,14-20)17-27-24(29)30-16-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,27,29)/t19?,20-,21+,22?,26?
InChIKeyFZFOPEMFBYNCBR-PZMONLRZSA-N
MW427.59 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate

tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate (PubChem CID 58324803) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate
PubChem CID58324803
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Nametert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate
SMILESCC(C)(C)OC(=O)CCC1[C@@H]2CC3C[C@H]1CC(CNC(=O)OCc1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO4/c1-25(2,3)31-23(28)10-9-22-20-11-19-12-21(22)15-26(13-19,14-20)17-27-24(29)30-16-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,27,29)/t19?,20-,21+,22?,26?
InChIKeyFZFOPEMFBYNCBR-PZMONLRZSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate?
The IUPAC name of tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate (CID 58324803) is tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate?
The canonical SMILES for tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate is CC(C)(C)OC(=O)CCC1[C@@H]2CC3C[C@H]1CC(CNC(=O)OCc1ccccc1)(C3)C2.
What is the InChIKey of tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate?
The InChIKey is FZFOPEMFBYNCBR-PZMONLRZSA-N. The full InChI is InChI=1S/C26H37NO4/c1-25(2,3)31-23(28)10-9-22-20-11-19-12-21(22)15-26(13-19,14-20)17-27-24(29)30-16-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,27,29)/t19?,20-,21+,22?,26?.
What are the key properties of tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate?
tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate has a molecular weight of 427.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate is sourced from PubChem (CID 58324803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).