(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid

C22H30FN3O3 — CID 68999698

IUPAC(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1C[C@@H](Cc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O3/c23-18-5-1-4-16(13-18)12-17-14-20(26(15-17)22(28)29)21(27)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20H,2-3,6-12,14-15H2,(H,28,29)/t17-,20+/m1/s1
InChIKeyZDIAJUUDBYOTOC-XLIONFOSSA-N
MW403.50 g/mol
LogP2.82
Rot. Bonds4

About (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid

(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 68999698) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID68999698
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1C[C@@H](Cc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O3/c23-18-5-1-4-16(13-18)12-17-14-20(26(15-17)22(28)29)21(27)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20H,2-3,6-12,14-15H2,(H,28,29)/t17-,20+/m1/s1
InChIKeyZDIAJUUDBYOTOC-XLIONFOSSA-N
XLogP2.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
CID 69001026
(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
CID 75057442
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 46887647
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119296749
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
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 119296735

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid (CID 68999698) is (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1C[C@@H](Cc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZDIAJUUDBYOTOC-XLIONFOSSA-N. The full InChI is InChI=1S/C22H30FN3O3/c23-18-5-1-4-16(13-18)12-17-14-20(26(15-17)22(28)29)21(27)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20H,2-3,6-12,14-15H2,(H,28,29)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68999698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).