3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C16H26N2O4 — CID 122016332

IUPAC3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2CCOC3(CCC3)C2)C1
InChIInChI=1S/C16H26N2O4/c1-15(13(19)20)6-7-18(11-15)14(21)17-10-12-3-8-22-16(9-12)4-2-5-16/h12H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBVESTIFWZVPTLI-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122016332) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID122016332
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2CCOC3(CCC3)C2)C1
InChIInChI=1S/C16H26N2O4/c1-15(13(19)20)6-7-18(11-15)14(21)17-10-12-3-8-22-16(9-12)4-2-5-16/h12H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBVESTIFWZVPTLI-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methyloxan-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014064
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122008900
3-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63135667
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145708
1-[(2,2-dimethyloxan-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 83029338
3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 167969968
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid
CID 90488086
2-[(4S)-9-(propan-2-ylcarbamoyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetic acid
CID 99728106
N-(6-oxaspiro[4.5]decan-9-ylmethyl)ethanamine
CID 79914759
N-(5-oxaspiro[3.5]nonan-8-ylmethyl)-3-pyridin-2-yloxypyrrolidine-1-carboxamide
CID 128624558

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 122016332) is 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC2CCOC3(CCC3)C2)C1.
What is the InChIKey of 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVESTIFWZVPTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(13(19)20)6-7-18(11-15)14(21)17-10-12-3-8-22-16(9-12)4-2-5-16/h12H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).