1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 102781928

IUPAC1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCC2COCCO2)C1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8-2-3-14(10(8)11(15)16)12(17)13-6-9-7-18-4-5-19-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLZFAIDDCNOJQDR-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.09
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid

1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102781928) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102781928
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCC2COCCO2)C1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8-2-3-14(10(8)11(15)16)12(17)13-6-9-7-18-4-5-19-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLZFAIDDCNOJQDR-UHFFFAOYSA-N
XLogP-0.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782536
1-(cyclobutylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781779
3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114241224
3-methyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782299
2-cyclohexyl-N-(1,4-dioxan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71938909
3-[1-(1,4-dioxan-2-ylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62216383
3-methyl-1-[(2-methylcyclopentyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107419814
(2R)-2-(cyclohexylmethyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-1-carboxamide
CID 99787980
3-methyl-1-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782998
1-[(1-ethylcyclobutyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 114108811
3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782518
1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102783026

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102781928) is 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)NCC2COCCO2)C1C(=O)O.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LZFAIDDCNOJQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8-2-3-14(10(8)11(15)16)12(17)13-6-9-7-18-4-5-19-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).