3-(carboxyamino)heptan-3-ylcarbamic acid

C9H18N2O4 — CID 57142001

IUPAC3-(carboxyamino)heptan-3-ylcarbamic acid
SMILESCCCCC(CC)(NC(=O)O)NC(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-5-6-9(4-2,10-7(12)13)11-8(14)15/h10-11H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRXSXPRPTHHJCAK-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.82
Rot. Bonds6

About 3-(carboxyamino)heptan-3-ylcarbamic acid

3-(carboxyamino)heptan-3-ylcarbamic acid (PubChem CID 57142001) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(carboxyamino)heptan-3-ylcarbamic acid.

Molecular Properties

Compound Name3-(carboxyamino)heptan-3-ylcarbamic acid
PubChem CID57142001
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-(carboxyamino)heptan-3-ylcarbamic acid
SMILESCCCCC(CC)(NC(=O)O)NC(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-5-6-9(4-2,10-7(12)13)11-8(14)15/h10-11H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRXSXPRPTHHJCAK-UHFFFAOYSA-N
XLogP1.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxyamino)heptan-3-ylcarbamic acid?
The IUPAC name of 3-(carboxyamino)heptan-3-ylcarbamic acid (CID 57142001) is 3-(carboxyamino)heptan-3-ylcarbamic acid.
What is the SMILES notation for 3-(carboxyamino)heptan-3-ylcarbamic acid?
The canonical SMILES for 3-(carboxyamino)heptan-3-ylcarbamic acid is CCCCC(CC)(NC(=O)O)NC(=O)O.
What is the InChIKey of 3-(carboxyamino)heptan-3-ylcarbamic acid?
The InChIKey is RXSXPRPTHHJCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-5-6-9(4-2,10-7(12)13)11-8(14)15/h10-11H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxyamino)heptan-3-ylcarbamic acid?
3-(carboxyamino)heptan-3-ylcarbamic acid has a molecular weight of 218.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxyamino)heptan-3-ylcarbamic acid is sourced from PubChem (CID 57142001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).