(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C16H16FNO4 — CID 122112139

IUPAC(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3OC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9-6-18(7-13(9)16(20)21)15(19)11-4-10-5-12(17)2-3-14(10)22-8-11/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t9-,13-/m1/s1
InChIKeyWEPWVEXIGZOWRU-NOZJJQNGSA-N
MW305.30 g/mol
LogP1.78
Rot. Bonds2

About (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112139) has the molecular formula C16H16FNO4 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112139
Molecular FormulaC16H16FNO4
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3OC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9-6-18(7-13(9)16(20)21)15(19)11-4-10-5-12(17)2-3-14(10)22-8-11/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t9-,13-/m1/s1
InChIKeyWEPWVEXIGZOWRU-NOZJJQNGSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713025
1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118636
(6-fluoro-2H-chromen-3-yl)-(6-fluoro-3,3-dimethyl-2H-indol-1-yl)methanone
CID 166272820
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
6-fluoro-N-(4-fluorophenyl)-2H-chromene-3-carboxamide
CID 146123471
(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029938
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122112139) is (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3OC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WEPWVEXIGZOWRU-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9-6-18(7-13(9)16(20)21)15(19)11-4-10-5-12(17)2-3-14(10)22-8-11/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t9-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).