(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C18H23BN3O7- — CID 174039373

IUPAC(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESNC(=O)[C@@H]1C[C@@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1
InChIInChI=1S/C18H23BN3O7/c20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25/h1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25)/q-1/t8-,11+,12+,13+/m1/s1
InChIKeyKNFZRGDLKYSJFY-YJRXYDGGSA-N
MW404.21 g/mol
LogP-1.16
Rot. Bonds5

About (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 174039373) has the molecular formula C18H23BN3O7- and a molecular weight of 404.21 g/mol. Its IUPAC name is (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
PubChem CID174039373
Molecular FormulaC18H23BN3O7-
Molecular Weight404.21 g/mol
Exact Mass404.16
IUPAC Name(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESNC(=O)[C@@H]1C[C@@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1
InChIInChI=1S/C18H23BN3O7/c20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25/h1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25)/q-1/t8-,11+,12+,13+/m1/s1
InChIKeyKNFZRGDLKYSJFY-YJRXYDGGSA-N
XLogP-1.16
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The IUPAC name of (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 174039373) is (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.
What is the SMILES notation for (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The canonical SMILES for (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is NC(=O)[C@@H]1C[C@@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1.
What is the InChIKey of (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The InChIKey is KNFZRGDLKYSJFY-YJRXYDGGSA-N. The full InChI is InChI=1S/C18H23BN3O7/c20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25/h1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25)/q-1/t8-,11+,12+,13+/m1/s1.
What are the key properties of (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 404.21 g/mol, XLogP of -1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 174039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).