tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate

C17H28N4O5 — CID 55734190

IUPACtert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1
InChIInChI=1S/C17H28N4O5/c1-17(2,3)26-16(25)18-7-6-13(22)20-8-10-21(11-9-20)15(24)14(23)19-12-4-5-12/h12H,4-11H2,1-3H3,(H,18,25)(H,19,23)
InChIKeyVHWSRNIMSQHJOG-UHFFFAOYSA-N
MW368.43 g/mol
LogP-0.15
Rot. Bonds4

About tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 55734190) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID55734190
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1
InChIInChI=1S/C17H28N4O5/c1-17(2,3)26-16(25)18-7-6-13(22)20-8-10-21(11-9-20)15(24)14(23)19-12-4-5-12/h12H,4-11H2,1-3H3,(H,18,25)(H,19,23)
InChIKeyVHWSRNIMSQHJOG-UHFFFAOYSA-N
XLogP-0.15
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 55452043
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224
tert-butyl N-[3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919722
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 55734190) is tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is VHWSRNIMSQHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5/c1-17(2,3)26-16(25)18-7-6-13(22)20-8-10-21(11-9-20)15(24)14(23)19-12-4-5-12/h12H,4-11H2,1-3H3,(H,18,25)(H,19,23).
What are the key properties of tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 368.43 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 55734190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).