tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate

C14H27NO4 — CID 106938832

IUPACtert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
SMILESCC(O)CCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-11(16)6-9-18-14(5)7-8-15(10-14)12(17)19-13(2,3)4/h11,16H,6-10H2,1-5H3
InChIKeySDKNWEDYULNLOM-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate (PubChem CID 106938832) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
PubChem CID106938832
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
SMILESCC(O)CCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-11(16)6-9-18-14(5)7-8-15(10-14)12(17)19-13(2,3)4/h11,16H,6-10H2,1-5H3
InChIKeySDKNWEDYULNLOM-UHFFFAOYSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3-[2-(tert-butylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916206
tert-butyl 3-methyl-3-(2-methylsulfonylethoxy)piperidine-1-carboxylate
CID 83207465
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
tert-butyl 3-(2-ethoxyethoxy)-3-methylpiperidine-1-carboxylate
CID 83207371
tert-butyl 3-(2-cyclopropylethoxy)-3-methylpiperidine-1-carboxylate
CID 83206251
tert-butyl 4-[2-(dimethylamino)ethoxy]-4-methylpiperidine-1-carboxylate
CID 83206653
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate (CID 106938832) is tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate is CC(O)CCOC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is SDKNWEDYULNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-11(16)6-9-18-14(5)7-8-15(10-14)12(17)19-13(2,3)4/h11,16H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 273.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 106938832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).