ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate

C18H23NO3 — CID 174420448

IUPACethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESC=C[C@]1(N2C[C@H](C3(C(=O)OCC)CC3)CC2=O)C=CC=CC1
InChIInChI=1S/C18H23NO3/c1-3-17(8-6-5-7-9-17)19-13-14(12-15(19)20)18(10-11-18)16(21)22-4-2/h3,5-8,14H,1,4,9-13H2,2H3/t14-,17+/m1/s1
InChIKeyDDVJJWLSLUAXDG-PBHICJAKSA-N
MW301.39 g/mol
LogP2.62
Rot. Bonds5

About ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate

ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 174420448) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID174420448
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESC=C[C@]1(N2C[C@H](C3(C(=O)OCC)CC3)CC2=O)C=CC=CC1
InChIInChI=1S/C18H23NO3/c1-3-17(8-6-5-7-9-17)19-13-14(12-15(19)20)18(10-11-18)16(21)22-4-2/h3,5-8,14H,1,4,9-13H2,2H3/t14-,17+/m1/s1
InChIKeyDDVJJWLSLUAXDG-PBHICJAKSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 174420448) is ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate is C=C[C@]1(N2C[C@H](C3(C(=O)OCC)CC3)CC2=O)C=CC=CC1.
What is the InChIKey of ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is DDVJJWLSLUAXDG-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-17(8-6-5-7-9-17)19-13-14(12-15(19)20)18(10-11-18)16(21)22-4-2/h3,5-8,14H,1,4,9-13H2,2H3/t14-,17+/m1/s1.
What are the key properties of ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174420448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).