N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide

C13H18F2N2O3 — CID 139335059

IUPACN-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(F)(F)C1)C(=O)C(=O)NCC1CC1
InChIInChI=1S/C13H18F2N2O3/c1-7(10(18)12(20)16-6-8-2-3-8)17-11(19)9-4-13(14,15)5-9/h7-9H,2-6H2,1H3,(H,16,20)(H,17,19)
InChIKeyRAEACLVBPRTZOX-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.63
Rot. Bonds6

About N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 139335059) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID139335059
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC NameN-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(F)(F)C1)C(=O)C(=O)NCC1CC1
InChIInChI=1S/C13H18F2N2O3/c1-7(10(18)12(20)16-6-8-2-3-8)17-11(19)9-4-13(14,15)5-9/h7-9H,2-6H2,1H3,(H,16,20)(H,17,19)
InChIKeyRAEACLVBPRTZOX-UHFFFAOYSA-N
XLogP0.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 139335059) is N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide is CC(NC(=O)C1CC(F)(F)C1)C(=O)C(=O)NCC1CC1.
What is the InChIKey of N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is RAEACLVBPRTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-7(10(18)12(20)16-6-8-2-3-8)17-11(19)9-4-13(14,15)5-9/h7-9H,2-6H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylmethylamino)-3,4-dioxobutan-2-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 139335059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).