tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

C16H30N2O5 — CID 143317051

IUPACtert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOC2CCCCO2)[C@@H](N)C1
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(19)18-10-12(17)13(11-18)20-8-9-22-14-6-4-5-7-21-14/h12-14H,4-11,17H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyKWVOCMVSDKQUEF-RFHHWMCGSA-N
MW330.43 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 143317051) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
PubChem CID143317051
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOC2CCCCO2)[C@@H](N)C1
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(19)18-10-12(17)13(11-18)20-8-9-22-14-6-4-5-7-21-14/h12-14H,4-11,17H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyKWVOCMVSDKQUEF-RFHHWMCGSA-N
XLogP1.49
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (CID 143317051) is tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOC2CCCCO2)[C@@H](N)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is KWVOCMVSDKQUEF-RFHHWMCGSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-16(2,3)23-15(19)18-10-12(17)13(11-18)20-8-9-22-14-6-4-5-7-21-14/h12-14H,4-11,17H2,1-3H3/t12-,13-,14?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143317051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).