tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate

C28H51NO5 — CID 122231661

IUPACtert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate
SMILESC#CC[C@H](O)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO5/c1-7-9-10-11-12-13-14-15-16-17-19-26(33-22-32-6)24-21-20-23(25(30)18-8-2)29(24)27(31)34-28(3,4)5/h2,23-26,30H,7,9-22H2,1,3-6H3/t23-,24+,25-,26+/m0/s1
InChIKeyMXNFCJIRQLNPBR-ROXDYWFKSA-N
MW481.72 g/mol
LogP6.44
Rot. Bonds17

About tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate (PubChem CID 122231661) has the molecular formula C28H51NO5 and a molecular weight of 481.72 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate
PubChem CID122231661
Molecular FormulaC28H51NO5
Molecular Weight481.72 g/mol
Exact Mass481.38
IUPAC Nametert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate
SMILESC#CC[C@H](O)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO5/c1-7-9-10-11-12-13-14-15-16-17-19-26(33-22-32-6)24-21-20-23(25(30)18-8-2)29(24)27(31)34-28(3,4)5/h2,23-26,30H,7,9-22H2,1,3-6H3/t23-,24+,25-,26+/m0/s1
InChIKeyMXNFCJIRQLNPBR-ROXDYWFKSA-N
XLogP6.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
CID 101001373
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate
CID 103554147
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11326571
tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
CID 107092283
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate (CID 122231661) is tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate is C#CC[C@H](O)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate?
The InChIKey is MXNFCJIRQLNPBR-ROXDYWFKSA-N. The full InChI is InChI=1S/C28H51NO5/c1-7-9-10-11-12-13-14-15-16-17-19-26(33-22-32-6)24-21-20-23(25(30)18-8-2)29(24)27(31)34-28(3,4)5/h2,23-26,30H,7,9-22H2,1,3-6H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate has a molecular weight of 481.72 g/mol, XLogP of 6.44, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122231661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).