3,3-diacetamidopropyl(methyl)carbamic acid

C9H17N3O4 — CID 175307783

IUPAC3,3-diacetamidopropyl(methyl)carbamic acid
SMILESCC(=O)NC(CCN(C)C(=O)O)NC(C)=O
InChIInChI=1S/C9H17N3O4/c1-6(13)10-8(11-7(2)14)4-5-12(3)9(15)16/h8H,4-5H2,1-3H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyJRUFBMWQJXZQFE-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.42
Rot. Bonds5

About 3,3-diacetamidopropyl(methyl)carbamic acid

3,3-diacetamidopropyl(methyl)carbamic acid (PubChem CID 175307783) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,3-diacetamidopropyl(methyl)carbamic acid.

Molecular Properties

Compound Name3,3-diacetamidopropyl(methyl)carbamic acid
PubChem CID175307783
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3,3-diacetamidopropyl(methyl)carbamic acid
SMILESCC(=O)NC(CCN(C)C(=O)O)NC(C)=O
InChIInChI=1S/C9H17N3O4/c1-6(13)10-8(11-7(2)14)4-5-12(3)9(15)16/h8H,4-5H2,1-3H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyJRUFBMWQJXZQFE-UHFFFAOYSA-N
XLogP-0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,3-diacetamidopropyl(methyl)carbamic acid?
The IUPAC name of 3,3-diacetamidopropyl(methyl)carbamic acid (CID 175307783) is 3,3-diacetamidopropyl(methyl)carbamic acid.
What is the SMILES notation for 3,3-diacetamidopropyl(methyl)carbamic acid?
The canonical SMILES for 3,3-diacetamidopropyl(methyl)carbamic acid is CC(=O)NC(CCN(C)C(=O)O)NC(C)=O.
What is the InChIKey of 3,3-diacetamidopropyl(methyl)carbamic acid?
The InChIKey is JRUFBMWQJXZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(13)10-8(11-7(2)14)4-5-12(3)9(15)16/h8H,4-5H2,1-3H3,(H,10,13)(H,11,14)(H,15,16).
What are the key properties of 3,3-diacetamidopropyl(methyl)carbamic acid?
3,3-diacetamidopropyl(methyl)carbamic acid has a molecular weight of 231.25 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetamidopropyl(methyl)carbamic acid is sourced from PubChem (CID 175307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).