N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide

C12H24N2O3S — CID 54914501

IUPACN-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
SMILESCC(NCC1CCS(=O)(=O)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-9(11(15)14-12(2,3)4)13-7-10-5-6-18(16,17)8-10/h9-10,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyIQPQUOCQEWRPGO-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.31
Rot. Bonds4

About N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide

N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide (PubChem CID 54914501) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
PubChem CID54914501
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
SMILESCC(NCC1CCS(=O)(=O)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-9(11(15)14-12(2,3)4)13-7-10-5-6-18(16,17)8-10/h9-10,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyIQPQUOCQEWRPGO-UHFFFAOYSA-N
XLogP0.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914819
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
N-tert-butyl-2-(oxan-4-ylmethylamino)propanamide
CID 55210335
N-tert-butyl-2-[(3-hydroxycyclopentyl)methylamino]propanamide
CID 114147359
N-tert-butyl-2-(oxan-3-ylmethylamino)propanamide
CID 54905939
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
N-tert-butyl-2-(2-cyclopentylethylamino)propanamide
CID 60734573
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
N-tert-butyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]propanamide
CID 79358046

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide (CID 54914501) is N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide is CC(NCC1CCS(=O)(=O)C1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide?
The InChIKey is IQPQUOCQEWRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-9(11(15)14-12(2,3)4)13-7-10-5-6-18(16,17)8-10/h9-10,13H,5-8H2,1-4H3,(H,14,15).
What are the key properties of N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide?
N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide has a molecular weight of 276.40 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide is sourced from PubChem (CID 54914501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).