3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid

C17H20ClN3O5 — CID 18545012

IUPAC3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)NCCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O5/c18-11-3-1-2-4-12(11)20-7-9-21(10-8-20)13(22)5-6-19-16(23)14-15(26-14)17(24)25/h1-4,14-15H,5-10H2,(H,19,23)(H,24,25)
InChIKeyAAKASRASHZQEJY-UHFFFAOYSA-N
MW381.82 g/mol
LogP0.35
Rot. Bonds6

About 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid

3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 18545012) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID18545012
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Name3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)NCCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O5/c18-11-3-1-2-4-12(11)20-7-9-21(10-8-20)13(22)5-6-19-16(23)14-15(26-14)17(24)25/h1-4,14-15H,5-10H2,(H,19,23)(H,24,25)
InChIKeyAAKASRASHZQEJY-UHFFFAOYSA-N
XLogP0.35
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
3-(2,6-dichloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027122
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
2-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9338930
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069399

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid (CID 18545012) is 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid is O=C(O)C1OC1C(=O)NCCC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is AAKASRASHZQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c18-11-3-1-2-4-12(11)20-7-9-21(10-8-20)13(22)5-6-19-16(23)14-15(26-14)17(24)25/h1-4,14-15H,5-10H2,(H,19,23)(H,24,25).
What are the key properties of 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid?
3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 381.82 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 18545012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).