tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate

C14H24N2O3 — CID 58408433

IUPACtert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
SMILESCN(C)/C=C/C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-6-11(10-16)12(17)7-8-15(4)5/h7-8,11H,6,9-10H2,1-5H3/b8-7+
InChIKeyCDHKZQDMDJIBAN-BQYQJAHWSA-N
MW268.36 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate (PubChem CID 58408433) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
PubChem CID58408433
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
SMILESCN(C)/C=C/C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-6-11(10-16)12(17)7-8-15(4)5/h7-8,11H,6,9-10H2,1-5H3/b8-7+
InChIKeyCDHKZQDMDJIBAN-BQYQJAHWSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 4-[(2E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate
CID 25220572
tert-butyl 4-[(Z)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate
CID 98473547
Tert-butyl 3,3-difluoro-4-(prop-2-enoyl)pyrrolidine-1-carboxylate
CID 165468711
Tert-butyl 4-[(2E)-3-(dimethylamino)prop-2-enoyl]-piperidine-1-carboxylate
CID 53410988
tert-butyl (3S)-3-but-3-enoylpyrrolidine-1-carboxylate
CID 59536641
tert-butyl (3S)-3-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 66734406
Tert-butyl 3-[3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 67348822
Tert-butyl 3-but-3-enoylpyrrolidine-1-carboxylate
CID 67492837
3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylic acid
CID 68326304
Tert-butyl 3-(2-oxobut-3-en-1-yl)pyrrolidine-1-carboxylate
CID 77181927
Tert-butyl 3-(but-2-enoyl)pyrrolidine-1-carboxylate
CID 90923547
tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
CID 91471892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate (CID 58408433) is tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate is CN(C)/C=C/C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate?
The InChIKey is CDHKZQDMDJIBAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-6-11(10-16)12(17)7-8-15(4)5/h7-8,11H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58408433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).