(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid

C22H30FN3O4 — CID 69001026

IUPAC(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](OCc2ccc(F)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O4/c23-17-7-5-16(6-8-17)15-30-19-13-20(26(14-19)22(28)29)21(27)25-10-2-9-24(11-12-25)18-3-1-4-18/h5-8,18-20H,1-4,9-15H2,(H,28,29)/t19-,20+/m0/s1
InChIKeyGITILYSOWUKLPU-VQTJNVASSA-N
MW419.50 g/mol
LogP2.55
Rot. Bonds5

About (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid

(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid (PubChem CID 69001026) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
PubChem CID69001026
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](OCc2ccc(F)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O4/c23-17-7-5-16(6-8-17)15-30-19-13-20(26(14-19)22(28)29)21(27)25-10-2-9-24(11-12-25)18-3-1-4-18/h5-8,18-20H,1-4,9-15H2,(H,28,29)/t19-,20+/m0/s1
InChIKeyGITILYSOWUKLPU-VQTJNVASSA-N
XLogP2.55
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 44599078
(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 68999698
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 75077791
4-[[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxymethyl]benzamide
CID 123148142
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
CID 69003930
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
CID 75057442
cyclopentyl-[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 46153645

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid (CID 69001026) is (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid is O=C([C@H]1C[C@H](OCc2ccc(F)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is GITILYSOWUKLPU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30FN3O4/c23-17-7-5-16(6-8-17)15-30-19-13-20(26(14-19)22(28)29)21(27)25-10-2-9-24(11-12-25)18-3-1-4-18/h5-8,18-20H,1-4,9-15H2,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69001026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).