tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate

C16H28N2O3 — CID 101233094

IUPACtert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)17-14(19)12(3)10-13-8-7-9-18(13)15(20)21-16(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,17,19)/b12-10+/t13-/m0/s1
InChIKeyULHBZDSTWIQWMM-XSNHNAGMSA-N
MW296.41 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 101233094) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID101233094
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)17-14(19)12(3)10-13-8-7-9-18(13)15(20)21-16(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,17,19)/b12-10+/t13-/m0/s1
InChIKeyULHBZDSTWIQWMM-XSNHNAGMSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 150319571
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
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tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate (CID 101233094) is tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate is C/C(=C\[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ULHBZDSTWIQWMM-XSNHNAGMSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11(2)17-14(19)12(3)10-13-8-7-9-18(13)15(20)21-16(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,17,19)/b12-10+/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101233094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).