3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid

C9H13NO4 — CID 105451971

IUPAC3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)OC2CCCC21
InChIInChI=1S/C9H13NO4/c11-8(12)4-5-10-6-2-1-3-7(6)14-9(10)13/h6-7H,1-5H2,(H,11,12)
InChIKeyHQFAUFDPSSHHFU-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.83
Rot. Bonds3

About 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid

3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid (PubChem CID 105451971) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
PubChem CID105451971
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)OC2CCCC21
InChIInChI=1S/C9H13NO4/c11-8(12)4-5-10-6-2-1-3-7(6)14-9(10)13/h6-7H,1-5H2,(H,11,12)
InChIKeyHQFAUFDPSSHHFU-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 89315721
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 154059476
(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 176752736
3-(piperidin-2-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 105482162
3-(6-azabicyclo[3.2.0]heptan-6-yl)propanoic acid;hydrochloride
CID 130695692
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
CID 133109709
3-(7-azabicyclo[4.2.0]octan-7-yl)propanoic acid
CID 127009430
3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid
CID 1255331
3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid
CID 155065220
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101376014
3-(3-cyclopropyl-2-oxoimidazol-1-yl)propanoic acid
CID 80580791

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid (CID 105451971) is 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid is O=C(O)CCN1C(=O)OC2CCCC21.
What is the InChIKey of 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid?
The InChIKey is HQFAUFDPSSHHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)4-5-10-6-2-1-3-7(6)14-9(10)13/h6-7H,1-5H2,(H,11,12).
What are the key properties of 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid?
3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid is sourced from PubChem (CID 105451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).