tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate

C14H23NO3 — CID 165466641

IUPACtert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)C1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO3/c1-6-7-11(16)14(5)8-9-15(10-14)12(17)18-13(2,3)4/h6-7H,8-10H2,1-5H3/b7-6+
InChIKeyNECVZPFUJNINEW-VOTSOKGWSA-N
MW253.34 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 165466641) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID165466641
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)C1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO3/c1-6-7-11(16)14(5)8-9-15(10-14)12(17)18-13(2,3)4/h6-7H,8-10H2,1-5H3/b7-6+
InChIKeyNECVZPFUJNINEW-VOTSOKGWSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene
CID 143215085
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate (CID 165466641) is tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate is C/C=C/C(=O)C1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is NECVZPFUJNINEW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-7-11(16)14(5)8-9-15(10-14)12(17)18-13(2,3)4/h6-7H,8-10H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165466641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).