tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate

C14H27NO3 — CID 66734239

IUPACtert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCC(CO)CC[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-11(10-16)5-6-12-7-8-15(9-12)13(17)18-14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyUSGJMWARDABIHQ-KIYNQFGBSA-N
MW257.37 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate (PubChem CID 66734239) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
PubChem CID66734239
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCC(CO)CC[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-11(10-16)5-6-12-7-8-15(9-12)13(17)18-14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyUSGJMWARDABIHQ-KIYNQFGBSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate (CID 66734239) is tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate is CC(CO)CC[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The InChIKey is USGJMWARDABIHQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(10-16)5-6-12-7-8-15(9-12)13(17)18-14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66734239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).