tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

C17H31NO5 — CID 58303301

IUPACtert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCCOC[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-5-20-12-13-10-14(22-15-8-6-7-9-21-15)11-18(13)16(19)23-17(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14-,15?/m0/s1
InChIKeyMIAJZRKCYZAQFB-ZYOSVBKOSA-N
MW329.44 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 58303301) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID58303301
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCCOC[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-5-20-12-13-10-14(22-15-8-6-7-9-21-15)11-18(13)16(19)23-17(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14-,15?/m0/s1
InChIKeyMIAJZRKCYZAQFB-ZYOSVBKOSA-N
XLogP2.94
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 58303301) is tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CCOC[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is MIAJZRKCYZAQFB-ZYOSVBKOSA-N. The full InChI is InChI=1S/C17H31NO5/c1-5-20-12-13-10-14(22-15-8-6-7-9-21-15)11-18(13)16(19)23-17(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14-,15?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).