[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate

C19H27N3O3 — CID 10926029

IUPAC[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-13(23)25-19-8-14-5-15(9-19)7-18(6-14,12-19)21-11-17(24)22-4-2-3-16(22)10-20/h14-16,21H,2-9,11-12H2,1H3/t14-,15+,16-,18?,19?/m0/s1
InChIKeyWBNMIQDSUPJJAH-KIBZJKDMSA-N
MW345.44 g/mol
LogP1.75
Rot. Bonds4

About [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate

[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate (PubChem CID 10926029) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate
PubChem CID10926029
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-13(23)25-19-8-14-5-15(9-19)7-18(6-14,12-19)21-11-17(24)22-4-2-3-16(22)10-20/h14-16,21H,2-9,11-12H2,1H3/t14-,15+,16-,18?,19?/m0/s1
InChIKeyWBNMIQDSUPJJAH-KIBZJKDMSA-N
XLogP1.75
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate?
The IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate (CID 10926029) is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate?
The canonical SMILES for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate is CC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate?
The InChIKey is WBNMIQDSUPJJAH-KIBZJKDMSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(23)25-19-8-14-5-15(9-19)7-18(6-14,12-19)21-11-17(24)22-4-2-3-16(22)10-20/h14-16,21H,2-9,11-12H2,1H3/t14-,15+,16-,18?,19?/m0/s1.
What are the key properties of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate?
[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate has a molecular weight of 345.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] acetate is sourced from PubChem (CID 10926029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).