1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate

C17H27NO5 — CID 154708002

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H](O)C[C@@]1(C(=O)OC)C(=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-7-8-13(19)11-17(14(20)22-6)12(2)9-10-18(17)15(21)23-16(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3/t13-,17-/m0/s1
InChIKeyBFBSJWLSEISBLI-GUYCJALGSA-N
MW325.41 g/mol
LogP2.42
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate (PubChem CID 154708002) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate
PubChem CID154708002
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H](O)C[C@@]1(C(=O)OC)C(=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-7-8-13(19)11-17(14(20)22-6)12(2)9-10-18(17)15(21)23-16(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3/t13-,17-/m0/s1
InChIKeyBFBSJWLSEISBLI-GUYCJALGSA-N
XLogP2.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate (CID 154708002) is 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate is C=CC[C@H](O)C[C@@]1(C(=O)OC)C(=C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate?
The InChIKey is BFBSJWLSEISBLI-GUYCJALGSA-N. The full InChI is InChI=1S/C17H27NO5/c1-7-8-13(19)11-17(14(20)22-6)12(2)9-10-18(17)15(21)23-16(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3/t13-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 154708002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).