methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate

C12H23N3O3 — CID 54916418

IUPACmethyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
SMILESCCC(C)NCC(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C12H23N3O3/c1-4-10(2)13-9-11(16)14-5-7-15(8-6-14)12(17)18-3/h10,13H,4-9H2,1-3H3
InChIKeyWJWUBRSXMKTKEI-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.29
Rot. Bonds4

About methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate

methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate (PubChem CID 54916418) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
PubChem CID54916418
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
SMILESCCC(C)NCC(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C12H23N3O3/c1-4-10(2)13-9-11(16)14-5-7-15(8-6-14)12(17)18-3/h10,13H,4-9H2,1-3H3
InChIKeyWJWUBRSXMKTKEI-UHFFFAOYSA-N
XLogP0.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-(butan-2-ylamino)-1-(4-ethoxypiperidin-1-yl)ethanone
CID 61216682
tert-butyl 4-[2-(1-methoxypropan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 103711034
methyl 4-(2-ethylbutanoyl)piperazine-1-carboxylate
CID 110818049
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
tert-butyl 4-[2-(4-methylpentan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 103778322
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 54872189
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate (CID 54916418) is methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate is CCC(C)NCC(=O)N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is WJWUBRSXMKTKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-10(2)13-9-11(16)14-5-7-15(8-6-14)12(17)18-3/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate?
methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 54916418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).