2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid

C13H23N3O5 — CID 64575856

IUPAC2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCCOC(=O)CCCNC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-2-21-12(19)4-3-5-14-13(20)16-8-6-15(7-9-16)10-11(17)18/h2-10H2,1H3,(H,14,20)(H,17,18)
InChIKeyJHUIMLDLCCPAIF-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.26
Rot. Bonds7

About 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 64575856) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID64575856
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCCOC(=O)CCCNC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-2-21-12(19)4-3-5-14-13(20)16-8-6-15(7-9-16)10-11(17)18/h2-10H2,1H3,(H,14,20)(H,17,18)
InChIKeyJHUIMLDLCCPAIF-UHFFFAOYSA-N
XLogP-0.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61206204
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate
CID 136572249
4-[[4-(2-ethoxy-2-oxoethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122021590
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
2-[4-(2-ethylsulfinylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 113495107
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid (CID 64575856) is 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid is CCOC(=O)CCCNC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is JHUIMLDLCCPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-2-21-12(19)4-3-5-14-13(20)16-8-6-15(7-9-16)10-11(17)18/h2-10H2,1H3,(H,14,20)(H,17,18).
What are the key properties of 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 64575856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).