(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide

C14H20FN3O — CID 79024792

IUPAC(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H20FN3O/c1-2-12(16)14(19)17-10-5-6-13(11(15)9-10)18-7-3-4-8-18/h5-6,9,12H,2-4,7-8,16H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyCGLXUPFVVDHPMN-LBPRGKRZSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds4

About (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide

(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 79024792) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID79024792
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H20FN3O/c1-2-12(16)14(19)17-10-5-6-13(11(15)9-10)18-7-3-4-8-18/h5-6,9,12H,2-4,7-8,16H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyCGLXUPFVVDHPMN-LBPRGKRZSA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
4-[[(2S)-2-aminobutanoyl]amino]-2-piperidin-1-ylbenzamide;hydrochloride
CID 119325043
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)butanamide;hydrochloride
CID 119281097
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide (CID 79024792) is (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide is CC[C@H](N)C(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is CGLXUPFVVDHPMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-2-12(16)14(19)17-10-5-6-13(11(15)9-10)18-7-3-4-8-18/h5-6,9,12H,2-4,7-8,16H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide?
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 265.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 79024792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).