tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate

C19H31NO4 — CID 178087108

IUPACtert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate
SMILESCOC1(C#C[C@@H]2CCCN2[C@H](C(=O)OC(C)(C)C)C(C)C)COC1
InChIInChI=1S/C19H31NO4/c1-14(2)16(17(21)24-18(3,4)5)20-11-7-8-15(20)9-10-19(22-6)12-23-13-19/h14-16H,7-8,11-13H2,1-6H3/t15-,16-/m0/s1
InChIKeyMASWXKLWQAIUIC-HOTGVXAUSA-N
MW337.46 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate

tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 178087108) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate
PubChem CID178087108
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate
SMILESCOC1(C#C[C@@H]2CCCN2[C@H](C(=O)OC(C)(C)C)C(C)C)COC1
InChIInChI=1S/C19H31NO4/c1-14(2)16(17(21)24-18(3,4)5)20-11-7-8-15(20)9-10-19(22-6)12-23-13-19/h14-16H,7-8,11-13H2,1-6H3/t15-,16-/m0/s1
InChIKeyMASWXKLWQAIUIC-HOTGVXAUSA-N
XLogP2.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate (CID 178087108) is tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate is COC1(C#C[C@@H]2CCCN2[C@H](C(=O)OC(C)(C)C)C(C)C)COC1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate?
The InChIKey is MASWXKLWQAIUIC-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14(2)16(17(21)24-18(3,4)5)20-11-7-8-15(20)9-10-19(22-6)12-23-13-19/h14-16H,7-8,11-13H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate?
tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 337.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 178087108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).