butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate

C14H27N3O4 — CID 68599877

IUPACbutyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(N)CCOC)CC1
InChIInChI=1S/C14H27N3O4/c1-3-4-10-21-14(19)17-8-6-16(7-9-17)13(18)12(15)5-11-20-2/h12H,3-11,15H2,1-2H3
InChIKeyKTNSXYVIYDXWHZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.43
Rot. Bonds7

About butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate

butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate (PubChem CID 68599877) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
PubChem CID68599877
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Namebutyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(N)CCOC)CC1
InChIInChI=1S/C14H27N3O4/c1-3-4-10-21-14(19)17-8-6-16(7-9-17)13(18)12(15)5-11-20-2/h12H,3-11,15H2,1-2H3
InChIKeyKTNSXYVIYDXWHZ-UHFFFAOYSA-N
XLogP0.43
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.43
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

butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[(2S)-2-amino-4-(1-methyltetrazol-5-yl)butanoyl]piperazine-1-carboxylate
CID 68601085
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
1-butoxycarbonyl-4-(2-methoxyethoxy)piperidine-4-carboxylic acid
CID 67036881
2-amino-1-(3-hydroxy-3-propylazetidin-1-yl)-4-methoxybutan-1-one
CID 107220007

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate (CID 68599877) is butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(N)CCOC)CC1.
What is the InChIKey of butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate?
The InChIKey is KTNSXYVIYDXWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-3-4-10-21-14(19)17-8-6-16(7-9-17)13(18)12(15)5-11-20-2/h12H,3-11,15H2,1-2H3.
What are the key properties of butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate?
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 68599877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).