tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate

C15H29NO3 — CID 66820903

IUPACtert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29NO3/c1-6-7-8-9-12-10-13(18-5)16(11-12)14(17)19-15(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyPOPGIERUPGPEHT-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate

tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate (PubChem CID 66820903) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate
PubChem CID66820903
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29NO3/c1-6-7-8-9-12-10-13(18-5)16(11-12)14(17)19-15(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyPOPGIERUPGPEHT-UHFFFAOYSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate (CID 66820903) is tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate is CCCCCC1CC(OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate?
The InChIKey is POPGIERUPGPEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-6-7-8-9-12-10-13(18-5)16(11-12)14(17)19-15(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66820903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).