tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate

C16H27NO4 — CID 90964356

IUPACtert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCC1=CCCCO1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(18)17-9-6-7-13(17)11-19-12-14-8-4-5-10-20-14/h8,13H,4-7,9-12H2,1-3H3
InChIKeyORICXFLJLGJMRD-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90964356) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID90964356
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCC1=CCCCO1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(18)17-9-6-7-13(17)11-19-12-14-8-4-5-10-20-14/h8,13H,4-7,9-12H2,1-3H3
InChIKeyORICXFLJLGJMRD-UHFFFAOYSA-N
XLogP3.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate (CID 90964356) is tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COCC1=CCCCO1.
What is the InChIKey of tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ORICXFLJLGJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(18)17-9-6-7-13(17)11-19-12-14-8-4-5-10-20-14/h8,13H,4-7,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90964356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).