tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate

C17H29NO5 — CID 91319974

IUPACtert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCC=CC[C@@H]1C(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13-14,19H,6,8-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyBAUCREJUZJKZBD-KWCCSABGSA-N
MW327.42 g/mol
LogP2.65
Rot. Bonds6

About tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 91319974) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate
PubChem CID91319974
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCC=CC[C@@H]1C(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13-14,19H,6,8-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyBAUCREJUZJKZBD-KWCCSABGSA-N
XLogP2.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate (CID 91319974) is tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate is COC(=O)CCCC=CC[C@@H]1C(O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is BAUCREJUZJKZBD-KWCCSABGSA-N. The full InChI is InChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13-14,19H,6,8-12H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91319974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).