(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C18H25FN2O3 — CID 72896821

IUPAC(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25FN2O3/c1-12(2)15-9-21(10-16(15)18(23)24)17(22)11-20(3)8-13-4-6-14(19)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyPLPFKDBZDGJYOU-JKSUJKDBSA-N
MW336.41 g/mol
LogP2.07
Rot. Bonds6

About (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72896821) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72896821
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25FN2O3/c1-12(2)15-9-21(10-16(15)18(23)24)17(22)11-20(3)8-13-4-6-14(19)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyPLPFKDBZDGJYOU-JKSUJKDBSA-N
XLogP2.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72896821) is (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PLPFKDBZDGJYOU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(2)15-9-21(10-16(15)18(23)24)17(22)11-20(3)8-13-4-6-14(19)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72896821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).