(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H29N3O — CID 10947008

IUPAC(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIInChI=1S/C19H29N3O/c1-2-18-7-14-6-15(8-18)10-19(9-14,13-18)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15+,16-,18?,19?/m0/s1
InChIKeyLLQPGACJYAZRHP-KIBZJKDMSA-N
MW315.46 g/mol
LogP2.84
Rot. Bonds4

About (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10947008) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10947008
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIInChI=1S/C19H29N3O/c1-2-18-7-14-6-15(8-18)10-19(9-14,13-18)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15+,16-,18?,19?/m0/s1
InChIKeyLLQPGACJYAZRHP-KIBZJKDMSA-N
XLogP2.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10947008) is (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is CCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CCC[C@H]1C#N)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LLQPGACJYAZRHP-KIBZJKDMSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-18-7-14-6-15(8-18)10-19(9-14,13-18)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15+,16-,18?,19?/m0/s1.
What are the key properties of (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 315.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(5S,7R)-3-ethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10947008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).