CID 67175874

C8H18BN2O6 — CID 67175874

IUPAC—
SMILESC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O[B]O
InChIInChI=1S/C5H9NO2.C3H7NO2.BH2O2/c7-5(8)4-2-1-3-6-4;1-2(4)3(5)6;2-1-3/h4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6);2-3H/t4-;2-;/m00./s1
InChIKeyMWVFIWTWYVEDJK-WSTBAARBSA-N
MW249.05 g/mol
LogP-2.25
Rot. Bonds2

About CID 67175874

CID 67175874 (PubChem CID 67175874) has the molecular formula C8H18BN2O6 and a molecular weight of 249.05 g/mol.

Molecular Properties

Compound NameCID 67175874
PubChem CID67175874
Molecular FormulaC8H18BN2O6
Molecular Weight249.05 g/mol
Exact Mass249.13
IUPAC Name—
SMILESC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O[B]O
InChIInChI=1S/C5H9NO2.C3H7NO2.BH2O2/c7-5(8)4-2-1-3-6-4;1-2(4)3(5)6;2-1-3/h4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6);2-3H/t4-;2-;/m00./s1
InChIKeyMWVFIWTWYVEDJK-WSTBAARBSA-N
XLogP-2.25
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.05
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
2-aminoacetic acid;2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174464534
2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
CID 22457430
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551169
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20598904
methanethiol;pyrrolidine-2-carboxylic acid
CID 156719137
(2S)-pyrrolidine-2-carboxylic acid;urea
CID 11629677

Frequently Asked Questions

What is the IUPAC name of CID 67175874?
The IUPAC name of CID 67175874 (CID 67175874) is not available.
What is the SMILES notation for CID 67175874?
The canonical SMILES for CID 67175874 is C[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O[B]O.
What is the InChIKey of CID 67175874?
The InChIKey is MWVFIWTWYVEDJK-WSTBAARBSA-N. The full InChI is InChI=1S/C5H9NO2.C3H7NO2.BH2O2/c7-5(8)4-2-1-3-6-4;1-2(4)3(5)6;2-1-3/h4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6);2-3H/t4-;2-;/m00./s1.
What are the key properties of CID 67175874?
CID 67175874 has a molecular weight of 249.05 g/mol, XLogP of -2.25, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67175874 is sourced from PubChem (CID 67175874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).