CID 20690372

C15H21BN2O4S — CID 20690372

IUPAC—
SMILES[B]C1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CN1C
InChIInChI=1S/C15H21BN2O4S/c1-6-11-10(7(2)19)14(20)18(11)12(15(21)22)13(6)23-8-4-9(16)17(3)5-8/h6-11,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyUVQYJCXYHCCODX-UHFFFAOYSA-N
MW336.22 g/mol
LogP0.07
Rot. Bonds4

About CID 20690372

CID 20690372 (PubChem CID 20690372) has the molecular formula C15H21BN2O4S and a molecular weight of 336.22 g/mol.

Molecular Properties

Compound NameCID 20690372
PubChem CID20690372
Molecular FormulaC15H21BN2O4S
Molecular Weight336.22 g/mol
Exact Mass336.13
IUPAC Name—
SMILES[B]C1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CN1C
InChIInChI=1S/C15H21BN2O4S/c1-6-11-10(7(2)19)14(20)18(11)12(15(21)22)13(6)23-8-4-9(16)17(3)5-8/h6-11,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyUVQYJCXYHCCODX-UHFFFAOYSA-N
XLogP0.07
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141244491
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67832688
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881520
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-methyl-6-[(E)-2-pyrrolidin-1-ylethenyl]piperidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141244482
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
(4R,5S,6S)-3-[(3R)-1-butylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160708063

Frequently Asked Questions

What is the IUPAC name of CID 20690372?
The IUPAC name of CID 20690372 (CID 20690372) is not available.
What is the SMILES notation for CID 20690372?
The canonical SMILES for CID 20690372 is [B]C1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CN1C.
What is the InChIKey of CID 20690372?
The InChIKey is UVQYJCXYHCCODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O4S/c1-6-11-10(7(2)19)14(20)18(11)12(15(21)22)13(6)23-8-4-9(16)17(3)5-8/h6-11,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of CID 20690372?
CID 20690372 has a molecular weight of 336.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20690372 is sourced from PubChem (CID 20690372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).