tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate

C19H34N2O4 — CID 66650516

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC=CCCCCCN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-6-7-8-9-10-11-12-20(5)17(23)16-13-15(22)14-21(16)18(24)25-19(2,3)4/h6-7,15-16,22H,8-14H2,1-5H3/t15-,16+/m1/s1
InChIKeyYLXYCWGWDVWXBT-CVEARBPZSA-N
MW354.49 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66650516) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID66650516
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC=CCCCCCN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-6-7-8-9-10-11-12-20(5)17(23)16-13-15(22)14-21(16)18(24)25-19(2,3)4/h6-7,15-16,22H,8-14H2,1-5H3/t15-,16+/m1/s1
InChIKeyYLXYCWGWDVWXBT-CVEARBPZSA-N
XLogP2.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate (CID 66650516) is tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate is CC=CCCCCCN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YLXYCWGWDVWXBT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-6-7-8-9-10-11-12-20(5)17(23)16-13-15(22)14-21(16)18(24)25-19(2,3)4/h6-7,15-16,22H,8-14H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[methyl(oct-6-enyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66650516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).