(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid

C11H20N2O4 — CID 87333790

IUPAC(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
SMILESCON(C)C(=O)[C@@]1(C(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C11H20N2O4/c1-10(2,3)11(8(14)12(4)17-5)6-7-13(11)9(15)16/h6-7H2,1-5H3,(H,15,16)/t11-/m1/s1
InChIKeyRVHXPYMEEHBIII-LLVKDONJSA-N
MW244.29 g/mol
LogP1.17
Rot. Bonds2

About (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid (PubChem CID 87333790) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
PubChem CID87333790
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
SMILESCON(C)C(=O)[C@@]1(C(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C11H20N2O4/c1-10(2,3)11(8(14)12(4)17-5)6-7-13(11)9(15)16/h6-7H2,1-5H3,(H,15,16)/t11-/m1/s1
InChIKeyRVHXPYMEEHBIII-LLVKDONJSA-N
XLogP1.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-N-methyl-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 15663618
2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1,2-dicarboxylic acid
CID 90868223
(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67430111
1-amino-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 65464735
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
1-cyclopropyl-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 137408252
(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173091920
tert-butyl 2-[1-[methoxy(methyl)carbamoyl]cyclopropyl]acetate
CID 58431089
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 169066755
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726
N-methoxy-N-methyl-1-methylsulfanylcyclopropane-1-carboxamide
CID 131206795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid (CID 87333790) is (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid is CON(C)C(=O)[C@@]1(C(C)(C)C)CCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid?
The InChIKey is RVHXPYMEEHBIII-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-10(2,3)11(8(14)12(4)17-5)6-7-13(11)9(15)16/h6-7H2,1-5H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 87333790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).