tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate

C20H35NO3 — CID 129270048

IUPACtert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C(\C)C(O)(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C20H35NO3/c1-8-15(3)20(23,16(4)9-2)13-12-17-11-10-14-21(17)18(22)24-19(5,6)7/h8-9,17,23H,10-14H2,1-7H3/b15-8+,16-9+/t17-/m0/s1
InChIKeyXHRXUIRMPQRZDE-YIYHDHTRSA-N
MW337.50 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate (PubChem CID 129270048) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
PubChem CID129270048
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C(\C)C(O)(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C20H35NO3/c1-8-15(3)20(23,16(4)9-2)13-12-17-11-10-14-21(17)18(22)24-19(5,6)7/h8-9,17,23H,10-14H2,1-7H3/b15-8+,16-9+/t17-/m0/s1
InChIKeyXHRXUIRMPQRZDE-YIYHDHTRSA-N
XLogP4.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate (CID 129270048) is tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate is C/C=C(\C)C(O)(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)/C(C)=C/C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate?
The InChIKey is XHRXUIRMPQRZDE-YIYHDHTRSA-N. The full InChI is InChI=1S/C20H35NO3/c1-8-15(3)20(23,16(4)9-2)13-12-17-11-10-14-21(17)18(22)24-19(5,6)7/h8-9,17,23H,10-14H2,1-7H3/b15-8+,16-9+/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate has a molecular weight of 337.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129270048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).