tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate

C15H28N2O2 — CID 18666945

IUPACtert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate
SMILESCCC/C=C/C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-5-6-7-8-9-12-10-16-11-13(12)17-14(18)19-15(2,3)4/h7-8,12-13,16H,5-6,9-11H2,1-4H3,(H,17,18)/b8-7+/t12-,13+/m0/s1
InChIKeyXCDFHUSNYMCAEH-AHYBDNRGSA-N
MW268.40 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate (PubChem CID 18666945) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate
PubChem CID18666945
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate
SMILESCCC/C=C/C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-5-6-7-8-9-12-10-16-11-13(12)17-14(18)19-15(2,3)4/h7-8,12-13,16H,5-6,9-11H2,1-4H3,(H,17,18)/b8-7+/t12-,13+/m0/s1
InChIKeyXCDFHUSNYMCAEH-AHYBDNRGSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate (CID 18666945) is tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate is CCC/C=C/C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XCDFHUSNYMCAEH-AHYBDNRGSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-6-7-8-9-12-10-16-11-13(12)17-14(18)19-15(2,3)4/h7-8,12-13,16H,5-6,9-11H2,1-4H3,(H,17,18)/b8-7+/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate has a molecular weight of 268.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-[(E)-hex-2-enyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 18666945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).