4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid

C12H19NO5 — CID 66222668

IUPAC4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCC1CCCO1)NC1COCC1C(=O)O
InChIInChI=1S/C12H19NO5/c14-11(4-3-8-2-1-5-18-8)13-10-7-17-6-9(10)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeyKKVFILJGBKRNER-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.16
Rot. Bonds5

About 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid

4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66222668) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66222668
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCC1CCCO1)NC1COCC1C(=O)O
InChIInChI=1S/C12H19NO5/c14-11(4-3-8-2-1-5-18-8)13-10-7-17-6-9(10)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeyKKVFILJGBKRNER-UHFFFAOYSA-N
XLogP0.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[3-(oxan-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320914
3-[3-(oxan-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66030722
N-(2-bromocyclopentyl)-3-(oxolan-2-yl)propanamide
CID 80661636
4-(oxolan-2-ylmethylsulfonylamino)oxolane-3-carboxylic acid
CID 66239876
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648
N-[2-(bromomethyl)cyclohexyl]-3-(oxan-2-yl)propanamide
CID 106367229
4-[(2-cyclopentylacetyl)amino]oxolane-3-carboxylic acid
CID 66223983
N-(4-oxocyclohexyl)-3-(oxolan-2-yl)propanamide
CID 65155572
N-(3-methylpiperidin-4-yl)-3-(oxolan-2-yl)propanamide;hydrochloride
CID 120557577
N-(3-methylcyclopentyl)-3-(oxolan-2-yl)propanamide
CID 114549731
4-[ethyl-[3-(oxan-2-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66246421
N-(2-ethylsulfanylcyclohexyl)-3-(oxolan-2-yl)propanamide
CID 71861380

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid (CID 66222668) is 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid is O=C(CCC1CCCO1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is KKVFILJGBKRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-11(4-3-8-2-1-5-18-8)13-10-7-17-6-9(10)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid?
4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxolan-2-yl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66222668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).