(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C16H18N2O5 — CID 98058655

IUPAC(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H18N2O5/c19-11(17-5-1-2-10(17)16(22)23)7-18-14(20)12-8-3-4-9(6-8)13(12)15(18)21/h3-4,8-10,12-13H,1-2,5-7H2,(H,22,23)/t8-,9-,10+,12-,13+/m0/s1
InChIKeyRAPHDROTCZRLOT-VKISENBKSA-N
MW318.33 g/mol
LogP-0.13
Rot. Bonds3

About (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 98058655) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID98058655
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H18N2O5/c19-11(17-5-1-2-10(17)16(22)23)7-18-14(20)12-8-3-4-9(6-8)13(12)15(18)21/h3-4,8-10,12-13H,1-2,5-7H2,(H,22,23)/t8-,9-,10+,12-,13+/m0/s1
InChIKeyRAPHDROTCZRLOT-VKISENBKSA-N
XLogP-0.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149256
(2R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 78922024
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
(2S)-1-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-2-carboxylic acid
CID 66263121
(2R)-1-[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371588
(2R)-1-[2-(2-oxoazocan-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371463
1-(2-pyrrolidin-1-ylacetyl)piperidine-2-carboxylic acid
CID 68753456
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 98058655) is (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RAPHDROTCZRLOT-VKISENBKSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-11(17-5-1-2-10(17)16(22)23)7-18-14(20)12-8-3-4-9(6-8)13(12)15(18)21/h3-4,8-10,12-13H,1-2,5-7H2,(H,22,23)/t8-,9-,10+,12-,13+/m0/s1.
What are the key properties of (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).