(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

C24H33N3O5 — CID 70032234

IUPAC(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3C(=O)O)CC2)cc1)C1CC1
InChIInChI=1S/C24H33N3O5/c28-22(17-20-3-1-11-27(20)24(30)31)26-14-12-25(13-15-26)10-2-16-32-21-8-6-19(7-9-21)23(29)18-4-5-18/h6-9,18,20H,1-5,10-17H2,(H,30,31)/t20-/m1/s1
InChIKeyFEJJKBIEGYOWGQ-HXUWFJFHSA-N
MW443.54 g/mol
LogP2.72
Rot. Bonds9

About (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (PubChem CID 70032234) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
PubChem CID70032234
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3C(=O)O)CC2)cc1)C1CC1
InChIInChI=1S/C24H33N3O5/c28-22(17-20-3-1-11-27(20)24(30)31)26-14-12-25(13-15-26)10-2-16-32-21-8-6-19(7-9-21)23(29)18-4-5-18/h6-9,18,20H,1-5,10-17H2,(H,30,31)/t20-/m1/s1
InChIKeyFEJJKBIEGYOWGQ-HXUWFJFHSA-N
XLogP2.72
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
tert-butyl N-[3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 18539997
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (CID 70032234) is (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is O=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3C(=O)O)CC2)cc1)C1CC1.
What is the InChIKey of (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FEJJKBIEGYOWGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O5/c28-22(17-20-3-1-11-27(20)24(30)31)26-14-12-25(13-15-26)10-2-16-32-21-8-6-19(7-9-21)23(29)18-4-5-18/h6-9,18,20H,1-5,10-17H2,(H,30,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).