tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate

C18H31N3O5 — CID 54163832

IUPACtert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O5/c1-5-14-25-16(23)19-9-7-6-8-15(22)20-10-12-21(13-11-20)17(24)26-18(2,3)4/h5H,1,6-14H2,2-4H3,(H,19,23)
InChIKeyOQGRNGAUUDZUHD-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.15
Rot. Bonds7

About tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate

tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate (PubChem CID 54163832) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate
PubChem CID54163832
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Nametert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O5/c1-5-14-25-16(23)19-9-7-6-8-15(22)20-10-12-21(13-11-20)17(24)26-18(2,3)4/h5H,1,6-14H2,2-4H3,(H,19,23)
InChIKeyOQGRNGAUUDZUHD-UHFFFAOYSA-N
XLogP2.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate (CID 54163832) is tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate is C=CCOC(=O)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate?
The InChIKey is OQGRNGAUUDZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-5-14-25-16(23)19-9-7-6-8-15(22)20-10-12-21(13-11-20)17(24)26-18(2,3)4/h5H,1,6-14H2,2-4H3,(H,19,23).
What are the key properties of tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54163832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).