3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid

C15H23NO4 — CID 119209691

IUPAC3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CC=CCC1
InChIInChI=1S/C15H23NO4/c17-14(18)8-9-16(11-13-7-4-10-20-13)15(19)12-5-2-1-3-6-12/h1-2,12-13H,3-11H2,(H,17,18)
InChIKeyAORUKGHVHQDDAR-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.83
Rot. Bonds6

About 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid

3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209691) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209691
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CC=CCC1
InChIInChI=1S/C15H23NO4/c17-14(18)8-9-16(11-13-7-4-10-20-13)15(19)12-5-2-1-3-6-12/h1-2,12-13H,3-11H2,(H,17,18)
InChIKeyAORUKGHVHQDDAR-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803
3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid
CID 119189963
1-(cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(oxolan-2-ylmethyl)urea
CID 5005496
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
CID 82103957
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
2-[cyclohex-3-ene-1-carbonyl(ethyl)amino]acetic acid
CID 61021350
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209691) is 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(CC1CCCO1)C(=O)C1CC=CCC1.
What is the InChIKey of 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is AORUKGHVHQDDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c17-14(18)8-9-16(11-13-7-4-10-20-13)15(19)12-5-2-1-3-6-12/h1-2,12-13H,3-11H2,(H,17,18).
What are the key properties of 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).