tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate

C17H24N2O2 — CID 10869946

IUPACtert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-11-7-10-15(19)13-18-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13+/t15-/m0/s1
InChIKeyKDJKGYZRGYBMAY-VUODPORTSA-N
MW288.39 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate (PubChem CID 10869946) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate
PubChem CID10869946
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nametert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-11-7-10-15(19)13-18-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13+/t15-/m0/s1
InChIKeyKDJKGYZRGYBMAY-VUODPORTSA-N
XLogP3.66
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate (CID 10869946) is tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is KDJKGYZRGYBMAY-VUODPORTSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-11-7-10-15(19)13-18-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13+/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10869946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).