(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid

C16H21FN2O3 — CID 72889604

IUPAC(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-2-4-12-9-19(10-14(12)15(20)21)16(22)18-8-11-5-3-6-13(17)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,18,22)(H,20,21)/t12-,14-/m1/s1
InChIKeyWFHRUQOZSOMMIG-TZMCWYRMSA-N
MW308.35 g/mol
LogP2.47
Rot. Bonds5

About (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72889604) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72889604
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-2-4-12-9-19(10-14(12)15(20)21)16(22)18-8-11-5-3-6-13(17)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,18,22)(H,20,21)/t12-,14-/m1/s1
InChIKeyWFHRUQOZSOMMIG-TZMCWYRMSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
4-[2-(ethylamino)-2-oxoethyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 52581037
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 23647090
2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118786234
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
(3R,4R)-4-cyclobutyl-N-[(3-fluorophenyl)methyl]-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 72847414
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid (CID 72889604) is (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is WFHRUQOZSOMMIG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-2-4-12-9-19(10-14(12)15(20)21)16(22)18-8-11-5-3-6-13(17)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,18,22)(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72889604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).