tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate

C18H33NO5 — CID 101323097

IUPACtert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)CCCOC1CCCCO1
InChIInChI=1S/C18H33NO5/c1-18(2,3)24-17(21)19-11-6-8-14(19)15(20)9-7-13-23-16-10-4-5-12-22-16/h14-16,20H,4-13H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyNKMQNPYMOPGXEE-FHERZECASA-N
MW343.46 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate (PubChem CID 101323097) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate
PubChem CID101323097
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nametert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)CCCOC1CCCCO1
InChIInChI=1S/C18H33NO5/c1-18(2,3)24-17(21)19-11-6-8-14(19)15(20)9-7-13-23-16-10-4-5-12-22-16/h14-16,20H,4-13H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyNKMQNPYMOPGXEE-FHERZECASA-N
XLogP3.07
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate (CID 101323097) is tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)CCCOC1CCCCO1.
What is the InChIKey of tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate?
The InChIKey is NKMQNPYMOPGXEE-FHERZECASA-N. The full InChI is InChI=1S/C18H33NO5/c1-18(2,3)24-17(21)19-11-6-8-14(19)15(20)9-7-13-23-16-10-4-5-12-22-16/h14-16,20H,4-13H2,1-3H3/t14-,15?,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate has a molecular weight of 343.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-hydroxy-4-(oxan-2-yloxy)butyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101323097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).