2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide

C19H27FN2O4 — CID 88985019

IUPAC2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1F
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)16(18(25)22-10-6-7-12(22)11-23)21-17(24)13-8-5-9-14(26-4)15(13)20/h5,8,11-12,14,16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,14?,16+/m0/s1
InChIKeyZFEAYQIGDXXORF-RAAOQPIXSA-N
MW366.43 g/mol
LogP1.91
Rot. Bonds5

About 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide

2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 88985019) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide
PubChem CID88985019
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide
SMILESCOC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1F
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)16(18(25)22-10-6-7-12(22)11-23)21-17(24)13-8-5-9-14(26-4)15(13)20/h5,8,11-12,14,16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,14?,16+/m0/s1
InChIKeyZFEAYQIGDXXORF-RAAOQPIXSA-N
XLogP1.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.91
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-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide (CID 88985019) is 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide is COC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1F.
What is the InChIKey of 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is ZFEAYQIGDXXORF-RAAOQPIXSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-19(2,3)16(18(25)22-10-6-7-12(22)11-23)21-17(24)13-8-5-9-14(26-4)15(13)20/h5,8,11-12,14,16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,14?,16+/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide?
2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88985019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).