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

C21H28ClN3O4 — CID 69002290

IUPAC(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H28ClN3O4/c22-15-5-7-17(8-6-15)29-18-13-19(25(14-18)21(27)28)20(26)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19H,1-4,9-14H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyUFRWZHXVWCOKDR-RBUKOAKNSA-N
MW421.93 g/mol
LogP2.93
Rot. Bonds4

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

(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid (PubChem CID 69002290) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
PubChem CID69002290
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H28ClN3O4/c22-15-5-7-17(8-6-15)29-18-13-19(25(14-18)21(27)28)20(26)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19H,1-4,9-14H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyUFRWZHXVWCOKDR-RBUKOAKNSA-N
XLogP2.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44598902
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl)methanone
CID 46861747
1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 46861756
((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 46887963
((2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 46887993
1-((2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44598901
1-((2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44599076
((2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 44600841
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-phenoxypyrrolidin-2-yl)methanone
CID 46887887
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(4-fluorophenoxy)-1-isopropylpyrrolidin-2-yl)methanone
CID 46888035
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl)methanone
CID 46888036
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl)methanone
CID 46888037

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid (CID 69002290) is (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid is O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid?
The InChIKey is UFRWZHXVWCOKDR-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c22-15-5-7-17(8-6-15)29-18-13-19(25(14-18)21(27)28)20(26)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19H,1-4,9-14H2,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid has a molecular weight of 421.93 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69002290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).