benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate

C16H23N3O3 — CID 122428094

IUPACbenzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C(N)=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,14(17)20)19-10-8-18(9-11-19)15(21)22-12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,20)
InChIKeyVBHQVQMXACJMSL-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.20
Rot. Bonds4

About benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate

benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate (PubChem CID 122428094) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
PubChem CID122428094
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namebenzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C(N)=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,14(17)20)19-10-8-18(9-11-19)15(21)22-12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,20)
InChIKeyVBHQVQMXACJMSL-UHFFFAOYSA-N
XLogP1.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 4-propanethioylpiperazine-1-carboxylate
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benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
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benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
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benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate (CID 122428094) is benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate is CC(C)(C(N)=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The InChIKey is VBHQVQMXACJMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,14(17)20)19-10-8-18(9-11-19)15(21)22-12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,20).
What are the key properties of benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 122428094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).