4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid

C14H17FN2O3 — CID 106699396

IUPAC4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCC(=O)NC1CCN(Cc2ccc(C(=O)O)c(F)c2)C1
InChIInChI=1S/C14H17FN2O3/c1-9(18)16-11-4-5-17(8-11)7-10-2-3-12(14(19)20)13(15)6-10/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyDPOMAMSZFRNTIW-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.23
Rot. Bonds4

About 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid

4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106699396) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID106699396
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCC(=O)NC1CCN(Cc2ccc(C(=O)O)c(F)c2)C1
InChIInChI=1S/C14H17FN2O3/c1-9(18)16-11-4-5-17(8-11)7-10-2-3-12(14(19)20)13(15)6-10/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyDPOMAMSZFRNTIW-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
N-[1-[[6-(methylamino)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
CID 113402639
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]acetamide
CID 99956372
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
CID 106699931
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
2-fluoro-4-[(4-methylpiperidin-1-yl)methyl]benzohydrazide
CID 171068502

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid (CID 106699396) is 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid is CC(=O)NC1CCN(Cc2ccc(C(=O)O)c(F)c2)C1.
What is the InChIKey of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is DPOMAMSZFRNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-9(18)16-11-4-5-17(8-11)7-10-2-3-12(14(19)20)13(15)6-10/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid?
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).