tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate

C17H33NO5 — CID 101323111

IUPACtert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate
SMILESCCOC(C)OCCCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-6-21-13(2)22-12-8-10-15(19)14-9-7-11-18(14)16(20)23-17(3,4)5/h13-15,19H,6-12H2,1-5H3/t13?,14-,15?/m0/s1
InChIKeyNQCFHFIQLPCLSG-SLTAFYQDSA-N
MW331.45 g/mol
LogP2.93
Rot. Bonds8

About tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate (PubChem CID 101323111) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate
PubChem CID101323111
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Nametert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate
SMILESCCOC(C)OCCCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-6-21-13(2)22-12-8-10-15(19)14-9-7-11-18(14)16(20)23-17(3,4)5/h13-15,19H,6-12H2,1-5H3/t13?,14-,15?/m0/s1
InChIKeyNQCFHFIQLPCLSG-SLTAFYQDSA-N
XLogP2.93
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate (CID 101323111) is tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate is CCOC(C)OCCCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate?
The InChIKey is NQCFHFIQLPCLSG-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H33NO5/c1-6-21-13(2)22-12-8-10-15(19)14-9-7-11-18(14)16(20)23-17(3,4)5/h13-15,19H,6-12H2,1-5H3/t13?,14-,15?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate has a molecular weight of 331.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(1-ethoxyethoxy)-1-hydroxybutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101323111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).