carboxy(4-oxobutyl)carbamic acid

C6H9NO5 — CID 89350144

IUPACcarboxy(4-oxobutyl)carbamic acid
SMILESO=CCCCN(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c8-4-2-1-3-7(5(9)10)6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyOLBBEFBQYOKRFB-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.62
Rot. Bonds4

About carboxy(4-oxobutyl)carbamic acid

carboxy(4-oxobutyl)carbamic acid (PubChem CID 89350144) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is carboxy(4-oxobutyl)carbamic acid.

Molecular Properties

Compound Namecarboxy(4-oxobutyl)carbamic acid
PubChem CID89350144
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Namecarboxy(4-oxobutyl)carbamic acid
SMILESO=CCCCN(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c8-4-2-1-3-7(5(9)10)6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyOLBBEFBQYOKRFB-UHFFFAOYSA-N
XLogP0.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Diformylamino)butanoic acid
CID 59869417
(1,2,2,3,3,4-Hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid
CID 87380768
Butoxycarbonyl(4-oxobutyl)carbamic acid
CID 87551775
Carboxy(3-oxopropyl)carbamic acid
CID 87780855
Methyl(4-oxobutyl)carbamic acid
CID 88506933
carboxy-[(2R)-2-methyl-4-oxobutyl]carbamic acid
CID 89350100
carboxy-[(3R)-3-methyl-4-oxobutyl]carbamic acid
CID 89350106
Carboxy-(3-methyl-4-oxobutyl)carbamic acid
CID 89350115
carboxy-[(2S)-2-methyl-4-oxobutyl]carbamic acid
CID 89350139
Carboxy-(2-methyl-4-oxobutyl)carbamic acid
CID 89350170

Frequently Asked Questions

What is the IUPAC name of carboxy(4-oxobutyl)carbamic acid?
The IUPAC name of carboxy(4-oxobutyl)carbamic acid (CID 89350144) is carboxy(4-oxobutyl)carbamic acid.
What is the SMILES notation for carboxy(4-oxobutyl)carbamic acid?
The canonical SMILES for carboxy(4-oxobutyl)carbamic acid is O=CCCCN(C(=O)O)C(=O)O.
What is the InChIKey of carboxy(4-oxobutyl)carbamic acid?
The InChIKey is OLBBEFBQYOKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c8-4-2-1-3-7(5(9)10)6(11)12/h4H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of carboxy(4-oxobutyl)carbamic acid?
carboxy(4-oxobutyl)carbamic acid has a molecular weight of 175.14 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy(4-oxobutyl)carbamic acid is sourced from PubChem (CID 89350144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).