3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C14H21NO4 — CID 124703166

IUPAC3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)C1CC=CC1
InChIInChI=1S/C14H21NO4/c16-13(17)7-8-15(10-12-6-3-9-19-12)14(18)11-4-1-2-5-11/h1-2,11-12H,3-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCIEKLXROWWFNPN-LBPRGKRZSA-N
MW267.32 g/mol
LogP1.43
Rot. Bonds6

About 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 124703166) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID124703166
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)C1CC=CC1
InChIInChI=1S/C14H21NO4/c16-13(17)7-8-15(10-12-6-3-9-19-12)14(18)11-4-1-2-5-11/h1-2,11-12H,3-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCIEKLXROWWFNPN-LBPRGKRZSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.43
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-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803
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
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
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 124703166) is 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@@H]1CCCO1)C(=O)C1CC=CC1.
What is the InChIKey of 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is CIEKLXROWWFNPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO4/c16-13(17)7-8-15(10-12-6-3-9-19-12)14(18)11-4-1-2-5-11/h1-2,11-12H,3-10H2,(H,16,17)/t12-/m0/s1.
What are the key properties of 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 124703166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).