[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate

C12H19NO3 — CID 102505512

IUPAC[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC=C[C@@H]1CC(=O)N(C)C
InChIInChI=1S/C12H19NO3/c1-4-12(15)16-10-7-5-6-9(10)8-11(14)13(2)3/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyHIOHXBYJLCSBGW-NXEZZACHSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds4

About [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate

[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate (PubChem CID 102505512) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate
PubChem CID102505512
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC=C[C@@H]1CC(=O)N(C)C
InChIInChI=1S/C12H19NO3/c1-4-12(15)16-10-7-5-6-9(10)8-11(14)13(2)3/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyHIOHXBYJLCSBGW-NXEZZACHSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxycyclopent-2-en-1-yl)-N,N-dimethylacetamide
CID 67855878
tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate
CID 174886168
[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
CID 175420870
2-[(6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-N,N-dimethylacetamide
CID 121215909
ethane;ethyl 2-(5-methylcyclopent-2-en-1-yl)acetate
CID 142858342
cyclohexa-2,4-dien-1-yl propanoate
CID 19827271
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
cyclohex-2-en-1-yl propanoate
CID 10986464
(2-methylcyclohexyl) propanoate
CID 546179
2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
CID 172730173

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate?
The IUPAC name of [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate (CID 102505512) is [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate.
What is the SMILES notation for [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate?
The canonical SMILES for [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate is CCC(=O)O[C@@H]1CC=C[C@@H]1CC(=O)N(C)C.
What is the InChIKey of [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate?
The InChIKey is HIOHXBYJLCSBGW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-12(15)16-10-7-5-6-9(10)8-11(14)13(2)3/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate?
[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate is sourced from PubChem (CID 102505512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).