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

C15H20N2O4 — CID 88985046

IUPACN-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1=C(C(=O)NCC(=O)N2CCC[C@H]2C=O)C=CCC1
InChIInChI=1S/C15H20N2O4/c1-21-13-7-3-2-6-12(13)15(20)16-9-14(19)17-8-4-5-11(17)10-18/h2,6,10-11H,3-5,7-9H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyCSNCNAGZXWWAME-NSHDSACASA-N
MW292.33 g/mol
LogP0.54
Rot. Bonds5

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

N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 88985046) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide
PubChem CID88985046
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1=C(C(=O)NCC(=O)N2CCC[C@H]2C=O)C=CCC1
InChIInChI=1S/C15H20N2O4/c1-21-13-7-3-2-6-12(13)15(20)16-9-14(19)17-8-4-5-11(17)10-18/h2,6,10-11H,3-5,7-9H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyCSNCNAGZXWWAME-NSHDSACASA-N
XLogP0.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.54
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 N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide (CID 88985046) is N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide is COC1=C(C(=O)NCC(=O)N2CCC[C@H]2C=O)C=CCC1.
What is the InChIKey of N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CSNCNAGZXWWAME-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-13-7-3-2-6-12(13)15(20)16-9-14(19)17-8-4-5-11(17)10-18/h2,6,10-11H,3-5,7-9H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide?
N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 292.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88985046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).