butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C17H31N3O5 — CID 108567453

IUPACbutyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O5/c1-5-6-13-24-16(23)20-11-9-19(10-12-20)14(21)7-8-18-15(22)25-17(2,3)4/h5-13H2,1-4H3,(H,18,22)
InChIKeyPNRWNRUXRWMZRH-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.98
Rot. Bonds6

About butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 108567453) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID108567453
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Namebutyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O5/c1-5-6-13-24-16(23)20-11-9-19(10-12-20)14(21)7-8-18-15(22)25-17(2,3)4/h5-13H2,1-4H3,(H,18,22)
InChIKeyPNRWNRUXRWMZRH-UHFFFAOYSA-N
XLogP1.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.98
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

2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
butyl aziridine-1-carboxylate
CID 12641
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 55452043
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 108567453) is butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is PNRWNRUXRWMZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-5-6-13-24-16(23)20-11-9-19(10-12-20)14(21)7-8-18-15(22)25-17(2,3)4/h5-13H2,1-4H3,(H,18,22).
What are the key properties of butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108567453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).