CID 59075953

C6H10BNO5SW — CID 59075953

IUPAC—
SMILES[B]C(=O)N1CCC[C@H]1C(O)S(=O)(=O)O.[W]
InChIInChI=1S/C6H10BNO5S.W/c7-6(10)8-3-1-2-4(8)5(9)14(11,12)13;/h4-5,9H,1-3H2,(H,11,12,13);/t4-,5?;/m0./s1
InChIKeyKTKKITHJNZTQSY-PHHGQXFYSA-N
MW402.87 g/mol
LogP-1.06
Rot. Bonds2

About CID 59075953

CID 59075953 (PubChem CID 59075953) has the molecular formula C6H10BNO5SW and a molecular weight of 402.87 g/mol.

Molecular Properties

Compound NameCID 59075953
PubChem CID59075953
Molecular FormulaC6H10BNO5SW
Molecular Weight402.87 g/mol
Exact Mass402.99
IUPAC Name—
SMILES[B]C(=O)N1CCC[C@H]1C(O)S(=O)(=O)O.[W]
InChIInChI=1S/C6H10BNO5S.W/c7-6(10)8-3-1-2-4(8)5(9)14(11,12)13;/h4-5,9H,1-3H2,(H,11,12,13);/t4-,5?;/m0./s1
InChIKeyKTKKITHJNZTQSY-PHHGQXFYSA-N
XLogP-1.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[(2S)-1-methylpyrrolidin-2-yl]methanesulfonic acid;tungsten
CID 59075961
[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten
CID 59075959
(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid
CID 91422075
(2S)-2-amino-1-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129493925
(2S)-2-amino-1-[(2S)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129493927
N,N-dimethyl-2-propan-2-ylpyrrolidine-1-carboxamide
CID 115593303
2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
CID 59151521
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
(2S)-2-(dimethoxymethyl)pyrrolidine-1-carboxamide
CID 90936720
1-[(2R)-2-(1-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166414594
CID 59765360
CID 59765360
CID 90851431
CID 90851431

Frequently Asked Questions

What is the IUPAC name of CID 59075953?
The IUPAC name of CID 59075953 (CID 59075953) is not available.
What is the SMILES notation for CID 59075953?
The canonical SMILES for CID 59075953 is [B]C(=O)N1CCC[C@H]1C(O)S(=O)(=O)O.[W].
What is the InChIKey of CID 59075953?
The InChIKey is KTKKITHJNZTQSY-PHHGQXFYSA-N. The full InChI is InChI=1S/C6H10BNO5S.W/c7-6(10)8-3-1-2-4(8)5(9)14(11,12)13;/h4-5,9H,1-3H2,(H,11,12,13);/t4-,5?;/m0./s1.
What are the key properties of CID 59075953?
CID 59075953 has a molecular weight of 402.87 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59075953 is sourced from PubChem (CID 59075953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).