[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid

C18H30N2O6 — CID 123693906

IUPAC[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid
SMILESO=C(CCCCCCCCCCNC(=O)O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C18H30N2O6/c21-14(13-16(22)20-15-10-12-26-17(15)23)9-7-5-3-1-2-4-6-8-11-19-18(24)25/h15,19H,1-13H2,(H,20,22)(H,24,25)
InChIKeyXRLZGFWBFWCREQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.16
Rot. Bonds14

About [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid

[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid (PubChem CID 123693906) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid.

Molecular Properties

Compound Name[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid
PubChem CID123693906
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid
SMILESO=C(CCCCCCCCCCNC(=O)O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C18H30N2O6/c21-14(13-16(22)20-15-10-12-26-17(15)23)9-7-5-3-1-2-4-6-8-11-19-18(24)25/h15,19H,1-13H2,(H,20,22)(H,24,25)
InChIKeyXRLZGFWBFWCREQ-UHFFFAOYSA-N
XLogP2.16
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid?
The IUPAC name of [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid (CID 123693906) is [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid.
What is the SMILES notation for [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid?
The canonical SMILES for [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid is O=C(CCCCCCCCCCNC(=O)O)CC(=O)NC1CCOC1=O.
What is the InChIKey of [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid?
The InChIKey is XRLZGFWBFWCREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c21-14(13-16(22)20-15-10-12-26-17(15)23)9-7-5-3-1-2-4-6-8-11-19-18(24)25/h15,19H,1-13H2,(H,20,22)(H,24,25).
What are the key properties of [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid?
[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid has a molecular weight of 370.45 g/mol, XLogP of 2.16, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid is sourced from PubChem (CID 123693906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).