tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane

C40H58N2O6 — CID 164993555

IUPACtert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane
SMILESC.C=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(C)=O.C=CC[C@]1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C20H27NO3.C19H27NO3.CH4/c1-5-12-20(14-16-9-7-6-8-10-16)15-21(13-11-17(20)22)18(23)24-19(2,3)4;1-6-12-19(15(2)21,13-16-10-8-7-9-11-16)14-20-17(22)23-18(3,4)5;/h5-10H,1,11-15H2,2-4H3;6-11H,1,12-14H2,2-5H3,(H,20,22);1H4/t20-;19-;/m00./s1
InChIKeyHFGIPQDAOMZFTO-DPLATRMDSA-N
MW662.91 g/mol
LogP8.54
Rot. Bonds11

About tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane

tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane (PubChem CID 164993555) has the molecular formula C40H58N2O6 and a molecular weight of 662.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane
PubChem CID164993555
Molecular FormulaC40H58N2O6
Molecular Weight662.91 g/mol
Exact Mass662.43
IUPAC Nametert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane
SMILESC.C=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(C)=O.C=CC[C@]1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C20H27NO3.C19H27NO3.CH4/c1-5-12-20(14-16-9-7-6-8-10-16)15-21(13-11-17(20)22)18(23)24-19(2,3)4;1-6-12-19(15(2)21,13-16-10-8-7-9-11-16)14-20-17(22)23-18(3,4)5;/h5-10H,1,11-15H2,2-4H3;6-11H,1,12-14H2,2-5H3,(H,20,22);1H4/t20-;19-;/m00./s1
InChIKeyHFGIPQDAOMZFTO-DPLATRMDSA-N
XLogP8.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
3-benzyl-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylic acid
CID 22557142
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane (CID 164993555) is tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane is C.C=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(C)=O.C=CC[C@]1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane?
The InChIKey is HFGIPQDAOMZFTO-DPLATRMDSA-N. The full InChI is InChI=1S/C20H27NO3.C19H27NO3.CH4/c1-5-12-20(14-16-9-7-6-8-10-16)15-21(13-11-17(20)22)18(23)24-19(2,3)4;1-6-12-19(15(2)21,13-16-10-8-7-9-11-16)14-20-17(22)23-18(3,4)5;/h5-10H,1,11-15H2,2-4H3;6-11H,1,12-14H2,2-5H3,(H,20,22);1H4/t20-;19-;/m00./s1.
What are the key properties of tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane?
tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane has a molecular weight of 662.91 g/mol, XLogP of 8.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane is sourced from PubChem (CID 164993555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).