tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate

C17H29NO4 — CID 11722990

IUPACtert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H29NO4/c1-12(2)14(15(19)21-6)10-9-13-8-7-11-18(13)16(20)22-17(3,4)5/h9-10,12-14H,7-8,11H2,1-6H3/b10-9+/t13-,14+/m0/s1
InChIKeyJFQMEKVWSMGATD-XACNLCELSA-N
MW311.42 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 11722990) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
PubChem CID11722990
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H29NO4/c1-12(2)14(15(19)21-6)10-9-13-8-7-11-18(13)16(20)22-17(3,4)5/h9-10,12-14H,7-8,11H2,1-6H3/b10-9+/t13-,14+/m0/s1
InChIKeyJFQMEKVWSMGATD-XACNLCELSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
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tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
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CID 175741866
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CID 126844522
tert-butyl 2-(2-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 134341292
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 101233094
tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 23237083
tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
CID 10400233
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate (CID 11722990) is tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is JFQMEKVWSMGATD-XACNLCELSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12(2)14(15(19)21-6)10-9-13-8-7-11-18(13)16(20)22-17(3,4)5/h9-10,12-14H,7-8,11H2,1-6H3/b10-9+/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11722990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).