tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate

C16H27N3O4 — CID 108918937

IUPACtert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESC/C=C/C(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-6-13(20)18-9-11-19(12-10-18)14(21)7-8-17-15(22)23-16(2,3)4/h5-6H,7-12H2,1-4H3,(H,17,22)/b6-5+
InChIKeyRNLBAOFQHVKNLX-AATRIKPKSA-N
MW325.41 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108918937) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID108918937
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESC/C=C/C(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-6-13(20)18-9-11-19(12-10-18)14(21)7-8-17-15(22)23-16(2,3)4/h5-6H,7-12H2,1-4H3,(H,17,22)/b6-5+
InChIKeyRNLBAOFQHVKNLX-AATRIKPKSA-N
XLogP1.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 55452043
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
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
butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567453
tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 55734190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 108918937) is tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate is C/C=C/C(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is RNLBAOFQHVKNLX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-6-13(20)18-9-11-19(12-10-18)14(21)7-8-17-15(22)23-16(2,3)4/h5-6H,7-12H2,1-4H3,(H,17,22)/b6-5+.
What are the key properties of tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108918937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).