CID 131866551

C6H7NNaO4 — CID 131866551

IUPAC—
SMILESO=C(O)[C@H]1CN2C(=O)C[C@@H]2O1.[Na]
InChIInChI=1S/C6H7NO4.Na/c8-4-1-5-7(4)2-3(11-5)6(9)10;/h3,5H,1-2H2,(H,9,10);/t3-,5+;/m1./s1
InChIKeyQABVQBFAINTBAC-ZJQZTCRYSA-N
MW180.11 g/mol
LogP-1.35
Rot. Bonds1

About CID 131866551

CID 131866551 (PubChem CID 131866551) has the molecular formula C6H7NNaO4 and a molecular weight of 180.11 g/mol.

Molecular Properties

Compound NameCID 131866551
PubChem CID131866551
Molecular FormulaC6H7NNaO4
Molecular Weight180.11 g/mol
Exact Mass180.03
IUPAC Name—
SMILESO=C(O)[C@H]1CN2C(=O)C[C@@H]2O1.[Na]
InChIInChI=1S/C6H7NO4.Na/c8-4-1-5-7(4)2-3(11-5)6(9)10;/h3,5H,1-2H2,(H,9,10);/t3-,5+;/m1./s1
InChIKeyQABVQBFAINTBAC-ZJQZTCRYSA-N
XLogP-1.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 163035481
(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 131856757
2-amino-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]acetamide
CID 54483231
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminoacetate;hydrochloride
CID 19602460
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167
2-[(4-acetamido-2-amino-3-methylbutanoyl)amino]-3-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid
CID 163056089
4-oxooxetane-2-carboxylic acid
CID 55299922
CID 145493547
CID 145493547
(5R)-2-oxo-3-piperidin-4-yl-1,3-oxazolidine-5-carboxylic acid
CID 115056589
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
CID 142645249
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67610864
(6S)-4-methyl-5-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 131850337

Frequently Asked Questions

What is the IUPAC name of CID 131866551?
The IUPAC name of CID 131866551 (CID 131866551) is not available.
What is the SMILES notation for CID 131866551?
The canonical SMILES for CID 131866551 is O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1.[Na].
What is the InChIKey of CID 131866551?
The InChIKey is QABVQBFAINTBAC-ZJQZTCRYSA-N. The full InChI is InChI=1S/C6H7NO4.Na/c8-4-1-5-7(4)2-3(11-5)6(9)10;/h3,5H,1-2H2,(H,9,10);/t3-,5+;/m1./s1.
What are the key properties of CID 131866551?
CID 131866551 has a molecular weight of 180.11 g/mol, XLogP of -1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131866551 is sourced from PubChem (CID 131866551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).