(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid

C21H28FN3O4 — CID 68999474

IUPAC(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H28FN3O4/c22-15-4-1-7-17(12-15)29-18-13-19(25(14-18)21(27)28)20(26)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19H,2-3,5-6,8-11,13-14H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyZVALRFINHZQSPS-RBUKOAKNSA-N
MW405.47 g/mol
LogP2.41
Rot. Bonds4

About (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid

(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid (PubChem CID 68999474) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
PubChem CID68999474
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H28FN3O4/c22-15-4-1-7-17(12-15)29-18-13-19(25(14-18)21(27)28)20(26)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19H,2-3,5-6,8-11,13-14H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyZVALRFINHZQSPS-RBUKOAKNSA-N
XLogP2.41
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid (CID 68999474) is (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid is O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1C(=O)O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is ZVALRFINHZQSPS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28FN3O4/c22-15-4-1-7-17(12-15)29-18-13-19(25(14-18)21(27)28)20(26)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19H,2-3,5-6,8-11,13-14H2,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid?
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 2.41, 4 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-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68999474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).