1,4-dioxane;pyrrolidine-1-carboxylic acid

C9H17NO4 — CID 158122875

IUPAC1,4-dioxane;pyrrolidine-1-carboxylic acid
SMILESC1COCCO1.O=C(O)N1CCCC1
InChIInChI=1S/C5H9NO2.C4H8O2/c7-5(8)6-3-1-2-4-6;1-2-6-4-3-5-1/h1-4H2,(H,7,8);1-4H2
InChIKeyFRUSQLRUGSNVJE-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.79
Rot. Bonds

About 1,4-dioxane;pyrrolidine-1-carboxylic acid

1,4-dioxane;pyrrolidine-1-carboxylic acid (PubChem CID 158122875) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1,4-dioxane;pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxane;pyrrolidine-1-carboxylic acid
PubChem CID158122875
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1,4-dioxane;pyrrolidine-1-carboxylic acid
SMILESC1COCCO1.O=C(O)N1CCCC1
InChIInChI=1S/C5H9NO2.C4H8O2/c7-5(8)6-3-1-2-4-6;1-2-6-4-3-5-1/h1-4H2,(H,7,8);1-4H2
InChIKeyFRUSQLRUGSNVJE-UHFFFAOYSA-N
XLogP0.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
oxalic acid;piperidine-1-carboxylic acid
CID 158853542
iodomethane;piperidine-1-carboxylic acid
CID 159672368
1,5-diazocane-1-carboxylic acid
CID 141313557
1,4-dioxane;oxalic acid
CID 160983598
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
4-methyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylic acid
CID 68759041
N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
CID 115668205

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;pyrrolidine-1-carboxylic acid?
The IUPAC name of 1,4-dioxane;pyrrolidine-1-carboxylic acid (CID 158122875) is 1,4-dioxane;pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 1,4-dioxane;pyrrolidine-1-carboxylic acid?
The canonical SMILES for 1,4-dioxane;pyrrolidine-1-carboxylic acid is C1COCCO1.O=C(O)N1CCCC1.
What is the InChIKey of 1,4-dioxane;pyrrolidine-1-carboxylic acid?
The InChIKey is FRUSQLRUGSNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C4H8O2/c7-5(8)6-3-1-2-4-6;1-2-6-4-3-5-1/h1-4H2,(H,7,8);1-4H2.
What are the key properties of 1,4-dioxane;pyrrolidine-1-carboxylic acid?
1,4-dioxane;pyrrolidine-1-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 158122875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).