N-[3-oxobutanoyl(propan-2-yl)amino]formamide

C8H14N2O3 — CID 5064704

IUPACN-[3-oxobutanoyl(propan-2-yl)amino]formamide
SMILESCC(=O)CC(=O)N(NC=O)C(C)C
InChIInChI=1S/C8H14N2O3/c1-6(2)10(9-5-11)8(13)4-7(3)12/h5-6H,4H2,1-3H3,(H,9,11)
InChIKeyLHYHNIGFGHMVTH-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.14
Rot. Bonds5

About N-[3-oxobutanoyl(propan-2-yl)amino]formamide

N-[3-oxobutanoyl(propan-2-yl)amino]formamide (PubChem CID 5064704) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is N-[3-oxobutanoyl(propan-2-yl)amino]formamide.

Molecular Properties

Compound NameN-[3-oxobutanoyl(propan-2-yl)amino]formamide
PubChem CID5064704
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC NameN-[3-oxobutanoyl(propan-2-yl)amino]formamide
SMILESCC(=O)CC(=O)N(NC=O)C(C)C
InChIInChI=1S/C8H14N2O3/c1-6(2)10(9-5-11)8(13)4-7(3)12/h5-6H,4H2,1-3H3,(H,9,11)
InChIKeyLHYHNIGFGHMVTH-UHFFFAOYSA-N
XLogP-0.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxobutanoyl(propan-2-yl)amino]formamide?
The IUPAC name of N-[3-oxobutanoyl(propan-2-yl)amino]formamide (CID 5064704) is N-[3-oxobutanoyl(propan-2-yl)amino]formamide.
What is the SMILES notation for N-[3-oxobutanoyl(propan-2-yl)amino]formamide?
The canonical SMILES for N-[3-oxobutanoyl(propan-2-yl)amino]formamide is CC(=O)CC(=O)N(NC=O)C(C)C.
What is the InChIKey of N-[3-oxobutanoyl(propan-2-yl)amino]formamide?
The InChIKey is LHYHNIGFGHMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(2)10(9-5-11)8(13)4-7(3)12/h5-6H,4H2,1-3H3,(H,9,11).
What are the key properties of N-[3-oxobutanoyl(propan-2-yl)amino]formamide?
N-[3-oxobutanoyl(propan-2-yl)amino]formamide has a molecular weight of 186.21 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxobutanoyl(propan-2-yl)amino]formamide is sourced from PubChem (CID 5064704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).