2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide

C15H19ClN2O4 — CID 88870955

IUPAC2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1C=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C(Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-22-11-4-5-12(13(16)7-11)15(21)17-8-14(20)18-6-2-3-10(18)9-19/h4-5,9-11H,2-3,6-8H2,1H3,(H,17,21)/t10-,11?/m0/s1
InChIKeyVGUMQSSKMJVMRX-VUWPPUDQSA-N
MW326.78 g/mol
LogP0.76
Rot. Bonds5

About 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide

2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 88870955) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide
PubChem CID88870955
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1C=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C(Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-22-11-4-5-12(13(16)7-11)15(21)17-8-14(20)18-6-2-3-10(18)9-19/h4-5,9-11H,2-3,6-8H2,1H3,(H,17,21)/t10-,11?/m0/s1
InChIKeyVGUMQSSKMJVMRX-VUWPPUDQSA-N
XLogP0.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide (CID 88870955) is 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide is COC1C=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C(Cl)C1.
What is the InChIKey of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VGUMQSSKMJVMRX-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-22-11-4-5-12(13(16)7-11)15(21)17-8-14(20)18-6-2-3-10(18)9-19/h4-5,9-11H,2-3,6-8H2,1H3,(H,17,21)/t10-,11?/m0/s1.
What are the key properties of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 326.78 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88870955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).