methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate

C12H16N2O4 — CID 115185150

IUPACmethyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)N(C)Cc2cc[nH]c2)COC1
InChIInChI=1S/C12H16N2O4/c1-14(6-9-3-4-13-5-9)10(15)12(7-18-8-12)11(16)17-2/h3-5,13H,6-8H2,1-2H3
InChIKeyPPBZKUOROOYYQG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.16
Rot. Bonds4

About methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate

methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate (PubChem CID 115185150) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate
PubChem CID115185150
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)N(C)Cc2cc[nH]c2)COC1
InChIInChI=1S/C12H16N2O4/c1-14(6-9-3-4-13-5-9)10(15)12(7-18-8-12)11(16)17-2/h3-5,13H,6-8H2,1-2H3
InChIKeyPPBZKUOROOYYQG-UHFFFAOYSA-N
XLogP0.16
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181921
methyl 3-[ethyl(methyl)carbamoyl]oxetane-3-carboxylate
CID 115185096
1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
CID 115169243
methyl 3-[cyclopentylmethyl(methyl)carbamoyl]oxetane-3-carboxylate
CID 115185155
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184479
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
CID 115185011
N-methyl-N-(1H-pyrrol-3-ylmethyl)piperazine-1-carboxamide
CID 115171585
N-methyl-2-morpholin-3-yl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 115178144
3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
CID 116930117
methyl 2-[[1-[benzyl(methyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108975598
3-amino-N-methyl-N-(1H-pyrazol-4-ylmethyl)oxolane-3-carboxamide
CID 64893014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate (CID 115185150) is methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate is COC(=O)C1(C(=O)N(C)Cc2cc[nH]c2)COC1.
What is the InChIKey of methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate?
The InChIKey is PPBZKUOROOYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(6-9-3-4-13-5-9)10(15)12(7-18-8-12)11(16)17-2/h3-5,13H,6-8H2,1-2H3.
What are the key properties of methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate?
methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate is sourced from PubChem (CID 115185150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).