(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

C21H20N2O5 — CID 139216097

IUPAC(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2C[C@H](N4CCCC4=O)c4ccccc4N2C(=O)[C@@H]13
InChIInChI=1S/C21H20N2O5/c24-16-6-3-9-22(16)13-10-15-21-8-7-14(28-21)17(20(26)27)18(21)19(25)23(15)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,13-15,17-18H,3,6,9-10H2,(H,26,27)/t13-,14-,15-,17-,18+,21-/m0/s1
InChIKeyXCRLHXQSQYHWRT-SORZDAEUSA-N
MW380.40 g/mol
LogP1.49
Rot. Bonds2

About (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (PubChem CID 139216097) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
PubChem CID139216097
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2C[C@H](N4CCCC4=O)c4ccccc4N2C(=O)[C@@H]13
InChIInChI=1S/C21H20N2O5/c24-16-6-3-9-22(16)13-10-15-21-8-7-14(28-21)17(20(26)27)18(21)19(25)23(15)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,13-15,17-18H,3,6,9-10H2,(H,26,27)/t13-,14-,15-,17-,18+,21-/m0/s1
InChIKeyXCRLHXQSQYHWRT-SORZDAEUSA-N
XLogP1.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The IUPAC name of (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (CID 139216097) is (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2C[C@H](N4CCCC4=O)c4ccccc4N2C(=O)[C@@H]13.
What is the InChIKey of (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The InChIKey is XCRLHXQSQYHWRT-SORZDAEUSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-16-6-3-9-22(16)13-10-15-21-8-7-14(28-21)17(20(26)27)18(21)19(25)23(15)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,13-15,17-18H,3,6,9-10H2,(H,26,27)/t13-,14-,15-,17-,18+,21-/m0/s1.
What are the key properties of (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 139216097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).