(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H28N4O3 — CID 70230996

IUPAC(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCN1C(=O)[C@]2(C)CC[C@](NCC(=O)N3CCC[C@H]3C#N)(C1=O)C2(C)C
InChIInChI=1S/C19H28N4O3/c1-5-22-15(25)18(4)8-9-19(16(22)26,17(18,2)3)21-12-14(24)23-10-6-7-13(23)11-20/h13,21H,5-10,12H2,1-4H3/t13-,18-,19-/m0/s1
InChIKeyYLGRHVXWJOJAJY-AGRHKRQWSA-N
MW360.46 g/mol
LogP1.04
Rot. Bonds4

About (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70230996) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID70230996
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCN1C(=O)[C@]2(C)CC[C@](NCC(=O)N3CCC[C@H]3C#N)(C1=O)C2(C)C
InChIInChI=1S/C19H28N4O3/c1-5-22-15(25)18(4)8-9-19(16(22)26,17(18,2)3)21-12-14(24)23-10-6-7-13(23)11-20/h13,21H,5-10,12H2,1-4H3/t13-,18-,19-/m0/s1
InChIKeyYLGRHVXWJOJAJY-AGRHKRQWSA-N
XLogP1.04
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 70230996) is (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CCN1C(=O)[C@]2(C)CC[C@](NCC(=O)N3CCC[C@H]3C#N)(C1=O)C2(C)C.
What is the InChIKey of (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YLGRHVXWJOJAJY-AGRHKRQWSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-22-15(25)18(4)8-9-19(16(22)26,17(18,2)3)21-12-14(24)23-10-6-7-13(23)11-20/h13,21H,5-10,12H2,1-4H3/t13-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1R,5R)-3-ethyl-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70230996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).