(4R)-9-[1-(2-amino-2-carboxypropyl)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

C17H22BN2O8- — CID 174039554

IUPAC(4R)-9-[1-(2-amino-2-carboxypropyl)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
SMILESCC(N)(CN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2CC32)C1)C(=O)O
InChIInChI=1S/C17H22BN2O8/c1-17(19,16(23)24)7-20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(21)22/h2-3,8,10-11,25-26H,4-7,19H2,1H3,(H,21,22)(H,23,24)/q-1/t10?,11-,17?/m1/s1
InChIKeyWJFJRKHIPNAFCT-VVHFOWEKSA-N
MW393.18 g/mol
LogP-0.58
Rot. Bonds6

About (4R)-9-[1-(2-amino-2-carboxypropyl)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

(4R)-9-[1-(2-amino-2-carboxypropyl)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 174039554) has the molecular formula C17H22BN2O8- and a molecular weight of 393.18 g/mol. Its IUPAC name is (4R)-9-[1-(2-amino-2-carboxypropyl)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(4R)-9-[1-(2-amino-2-carboxypropyl)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 CID174039554
Molecular FormulaC17H22BN2O8-
Molecular Weight393.18 g/mol
Exact Mass393.15
IUPAC Name(4R)-9-[1-(2-amino-2-carboxypropyl)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
SMILESCC(N)(CN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2CC32)C1)C(=O)O
InChIInChI=1S/C17H22BN2O8/c1-17(19,16(23)24)7-20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(21)22/h2-3,8,10-11,25-26H,4-7,19H2,1H3,(H,21,22)(H,23,24)/q-1/t10?,11-,17?/m1/s1
InChIKeyWJFJRKHIPNAFCT-VVHFOWEKSA-N
XLogP-0.58
TPSA162.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-9-[1-(2-amino-2-carboxypropyl)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 with MolForge

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

Launch Full Analysis

Related Compounds

9-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]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 174039185
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 167343747
disodium bis((2R,4S)-9-[1-(2-aminoethyl)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 164945237
disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 175784873
(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039426
(2R,4S)-9-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]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 174039270
6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
6-[1-[(2S)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730344
(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
(2S,4R)-9-[1-[(3R,5R)-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 175785012
disodium bis((2R,4S)-9-[1-[(3S,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 167343876
[(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium
CID 174039199

Frequently Asked Questions

What is the IUPAC name of (4R)-9-[1-(2-amino-2-carboxypropyl)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 (4R)-9-[1-(2-amino-2-carboxypropyl)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 174039554) is (4R)-9-[1-(2-amino-2-carboxypropyl)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 (4R)-9-[1-(2-amino-2-carboxypropyl)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 (4R)-9-[1-(2-amino-2-carboxypropyl)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 CC(N)(CN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2CC32)C1)C(=O)O.
What is the InChIKey of (4R)-9-[1-(2-amino-2-carboxypropyl)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 WJFJRKHIPNAFCT-VVHFOWEKSA-N. The full InChI is InChI=1S/C17H22BN2O8/c1-17(19,16(23)24)7-20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(21)22/h2-3,8,10-11,25-26H,4-7,19H2,1H3,(H,21,22)(H,23,24)/q-1/t10?,11-,17?/m1/s1.
What are the key properties of (4R)-9-[1-(2-amino-2-carboxypropyl)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?
(4R)-9-[1-(2-amino-2-carboxypropyl)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 393.18 g/mol, XLogP of -0.58, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-[1-(2-amino-2-carboxypropyl)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 174039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).