[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid

C11H16N3O3+ — CID 10354137

IUPAC[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C11H15N3O3/c1-8(12-11(16)17)10(15)14-6-4-9(5-7-14)13(2)3/h4-8,12H,1-3H3/p+1/t8-/m0/s1
InChIKeyUNRCFTXHVUPCOP-QMMMGPOBSA-O
MW238.27 g/mol
LogP0.34
Rot. Bonds3

About [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 10354137) has the molecular formula C11H16N3O3+ and a molecular weight of 238.27 g/mol. Its IUPAC name is [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID10354137
Molecular FormulaC11H16N3O3+
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C11H15N3O3/c1-8(12-11(16)17)10(15)14-6-4-9(5-7-14)13(2)3/h4-8,12H,1-3H3/p+1/t8-/m0/s1
InChIKeyUNRCFTXHVUPCOP-QMMMGPOBSA-O
XLogP0.34
TPSA73.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 10354137) is [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UNRCFTXHVUPCOP-QMMMGPOBSA-O. The full InChI is InChI=1S/C11H15N3O3/c1-8(12-11(16)17)10(15)14-6-4-9(5-7-14)13(2)3/h4-8,12H,1-3H3/p+1/t8-/m0/s1.
What are the key properties of [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 238.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 10354137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).