carboxy(3-oxopropyl)carbamic acid

C5H7NO5 — CID 87780855

IUPACcarboxy(3-oxopropyl)carbamic acid
SMILESO=CCCN(C(=O)O)C(=O)O
InChIInChI=1S/C5H7NO5/c7-3-1-2-6(4(8)9)5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCTSIFDYQPWTYEG-UHFFFAOYSA-N
MW161.11 g/mol
LogP0.23
Rot. Bonds3

About carboxy(3-oxopropyl)carbamic acid

carboxy(3-oxopropyl)carbamic acid (PubChem CID 87780855) has the molecular formula C5H7NO5 and a molecular weight of 161.11 g/mol. Its IUPAC name is carboxy(3-oxopropyl)carbamic acid.

Molecular Properties

Compound Namecarboxy(3-oxopropyl)carbamic acid
PubChem CID87780855
Molecular FormulaC5H7NO5
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Namecarboxy(3-oxopropyl)carbamic acid
SMILESO=CCCN(C(=O)O)C(=O)O
InChIInChI=1S/C5H7NO5/c7-3-1-2-6(4(8)9)5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCTSIFDYQPWTYEG-UHFFFAOYSA-N
XLogP0.23
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxy(3-oxopropyl)carbamic acid?
The IUPAC name of carboxy(3-oxopropyl)carbamic acid (CID 87780855) is carboxy(3-oxopropyl)carbamic acid.
What is the SMILES notation for carboxy(3-oxopropyl)carbamic acid?
The canonical SMILES for carboxy(3-oxopropyl)carbamic acid is O=CCCN(C(=O)O)C(=O)O.
What is the InChIKey of carboxy(3-oxopropyl)carbamic acid?
The InChIKey is CTSIFDYQPWTYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO5/c7-3-1-2-6(4(8)9)5(10)11/h3H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of carboxy(3-oxopropyl)carbamic acid?
carboxy(3-oxopropyl)carbamic acid has a molecular weight of 161.11 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy(3-oxopropyl)carbamic acid is sourced from PubChem (CID 87780855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).