(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C17H26N2O4 — CID 11023706

IUPAC(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11-,12+,13-,16?,17?/m0/s1
InChIKeyKWZNLUFQUDQQJU-ZYJSHVEQSA-N
MW322.41 g/mol
LogP0.74
Rot. Bonds4

About (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 11023706) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID11023706
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11-,12+,13-,16?,17?/m0/s1
InChIKeyKWZNLUFQUDQQJU-ZYJSHVEQSA-N
XLogP0.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 11023706) is (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KWZNLUFQUDQQJU-ZYJSHVEQSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11-,12+,13-,16?,17?/m0/s1.
What are the key properties of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11023706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).