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

Name: Tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₃NO₃ — CID 165466641

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID	165466641
Molecular Formula	C₁₄H₂₃NO₃
Molecular Weight	253.34 g/mol
Exact Mass	253.17
IUPAC Name	tert-butyl 3-[(E)-but-2-enoyl]-3-methylpyrrolidine-1-carboxylate
SMILES	C/C=C/C(=O)C1(C)CCN(C(=O)OC(C)(C)C)C1
InChI	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+
InChIKey	NECVZPFUJNINEW-VOTSOKGWSA-N
XLogP	2.78
TPSA	46.61 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.34
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 165466641 — identifiers, structure, computed properties (public domain)

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