tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate

C17H23NO4 — CID 75145950

IUPACtert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
SMILESCC(C=CC(=O)OC(C)(C)C)OC(=O)NCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(10-11-15(19)22-17(2,3)4)21-16(20)18-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,18,20)
InChIKeyBKKBQVBQBITYPX-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate

tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate (PubChem CID 75145950) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
PubChem CID75145950
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
SMILESCC(C=CC(=O)OC(C)(C)C)OC(=O)NCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(10-11-15(19)22-17(2,3)4)21-16(20)18-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,18,20)
InChIKeyBKKBQVBQBITYPX-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.20
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

but-3-en-2-yl N-benzylcarbamate
CID 130012657
tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 51348114
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate
CID 166942965
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
[(2R)-1-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]propan-2-yl] N-benzylcarbamate
CID 162390398
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate
CID 155622729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate?
The IUPAC name of tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate (CID 75145950) is tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate.
What is the SMILES notation for tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate?
The canonical SMILES for tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate is CC(C=CC(=O)OC(C)(C)C)OC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate?
The InChIKey is BKKBQVBQBITYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(10-11-15(19)22-17(2,3)4)21-16(20)18-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate?
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate is sourced from PubChem (CID 75145950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).