ethyl 1-anilino-2-oxocyclopentane-1-carboxylate

C14H17NO3 — CID 122404130

IUPACethyl 1-anilino-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCCC1=O
InChIInChI=1S/C14H17NO3/c1-2-18-13(17)14(10-6-9-12(14)16)15-11-7-4-3-5-8-11/h3-5,7-8,15H,2,6,9-10H2,1H3
InChIKeyLPVNGLUEVXXAPS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.15
Rot. Bonds4

About ethyl 1-anilino-2-oxocyclopentane-1-carboxylate

ethyl 1-anilino-2-oxocyclopentane-1-carboxylate (PubChem CID 122404130) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 1-anilino-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-anilino-2-oxocyclopentane-1-carboxylate
PubChem CID122404130
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 1-anilino-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCCC1=O
InChIInChI=1S/C14H17NO3/c1-2-18-13(17)14(10-6-9-12(14)16)15-11-7-4-3-5-8-11/h3-5,7-8,15H,2,6,9-10H2,1H3
InChIKeyLPVNGLUEVXXAPS-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-anilino-1-ethylpiperidine-4-carboxylate
CID 60992582
ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
CID 102240826
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
CID 10804320
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182

Frequently Asked Questions

What is the IUPAC name of ethyl 1-anilino-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-anilino-2-oxocyclopentane-1-carboxylate (CID 122404130) is ethyl 1-anilino-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-anilino-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-anilino-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1-anilino-2-oxocyclopentane-1-carboxylate?
The InChIKey is LPVNGLUEVXXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-13(17)14(10-6-9-12(14)16)15-11-7-4-3-5-8-11/h3-5,7-8,15H,2,6,9-10H2,1H3.
What are the key properties of ethyl 1-anilino-2-oxocyclopentane-1-carboxylate?
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-anilino-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 122404130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).