1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

C15H24N2O5 — CID 122008900

IUPAC1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2COC3(CCCC3)O2)C1
InChIInChI=1S/C15H24N2O5/c1-14(12(18)19)6-7-17(10-14)13(20)16-8-11-9-21-15(22-11)4-2-3-5-15/h11H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyIJARFVFWGKPDLL-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.18
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122008900) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122008900
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2COC3(CCCC3)O2)C1
InChIInChI=1S/C15H24N2O5/c1-14(12(18)19)6-7-17(10-14)13(20)16-8-11-9-21-15(22-11)4-2-3-5-15/h11H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyIJARFVFWGKPDLL-UHFFFAOYSA-N
XLogP1.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122016332
(3R)-3-(dimethylamino)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine-1-carboxamide
CID 124615217
3-(dimethylamino)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine-1-carboxamide
CID 122138626
3-methyl-1-[(3-methyloxan-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014064
N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
CID 7647063
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145708
3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 167969968
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea
CID 75444525
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-propan-2-yloxamide
CID 7647064
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 122008900) is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC2COC3(CCCC3)O2)C1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IJARFVFWGKPDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-14(12(18)19)6-7-17(10-14)13(20)16-8-11-9-21-15(22-11)4-2-3-5-15/h11H,2-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122008900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).