tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate

C16H29NO5 — CID 175441525

IUPACtert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(CO)OC1CCCCO1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(19)17-9-6-7-12(17)13(11-18)21-14-8-4-5-10-20-14/h12-14,18H,4-11H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyNEKYLVRZYVAKJX-HSBZDZAISA-N
MW315.41 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate (PubChem CID 175441525) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate
PubChem CID175441525
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(CO)OC1CCCCO1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(19)17-9-6-7-12(17)13(11-18)21-14-8-4-5-10-20-14/h12-14,18H,4-11H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyNEKYLVRZYVAKJX-HSBZDZAISA-N
XLogP2.29
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate (CID 175441525) is tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(CO)OC1CCCCO1.
What is the InChIKey of tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is NEKYLVRZYVAKJX-HSBZDZAISA-N. The full InChI is InChI=1S/C16H29NO5/c1-16(2,3)22-15(19)17-9-6-7-12(17)13(11-18)21-14-8-4-5-10-20-14/h12-14,18H,4-11H2,1-3H3/t12-,13?,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-hydroxy-1-(oxan-2-yloxy)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175441525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).