tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate

C30H47NO7 — CID 53232628

IUPACtert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCOCCCOc1cc(C2[C@H](C(C)C)C[C@@H]([C@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C30H47NO7/c1-18(2)21-16-23(25-17-22(19(3)4)28(32)37-25)31(29(33)38-30(5,6)7)27(21)20-11-12-24(35-9)26(15-20)36-14-10-13-34-8/h11-12,15,18-19,21-23,25,27H,10,13-14,16-17H2,1-9H3/t21-,22-,23-,25+,27?/m0/s1
InChIKeyLUVMAFYKICJSLF-MDHWJKIFSA-N
MW533.71 g/mol
LogP6.02
Rot. Bonds10

About tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 53232628) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID53232628
Molecular FormulaC30H47NO7
Molecular Weight533.71 g/mol
Exact Mass533.34
IUPAC Nametert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCOCCCOc1cc(C2[C@H](C(C)C)C[C@@H]([C@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C30H47NO7/c1-18(2)21-16-23(25-17-22(19(3)4)28(32)37-25)31(29(33)38-30(5,6)7)27(21)20-11-12-24(35-9)26(15-20)36-14-10-13-34-8/h11-12,15,18-19,21-23,25,27H,10,13-14,16-17H2,1-9H3/t21-,22-,23-,25+,27?/m0/s1
InChIKeyLUVMAFYKICJSLF-MDHWJKIFSA-N
XLogP6.02
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate (CID 53232628) is tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate is COCCCOc1cc(C2[C@H](C(C)C)C[C@@H]([C@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)ccc1OC.
What is the InChIKey of tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is LUVMAFYKICJSLF-MDHWJKIFSA-N. The full InChI is InChI=1S/C30H47NO7/c1-18(2)21-16-23(25-17-22(19(3)4)28(32)37-25)31(29(33)38-30(5,6)7)27(21)20-11-12-24(35-9)26(15-20)36-14-10-13-34-8/h11-12,15,18-19,21-23,25,27H,10,13-14,16-17H2,1-9H3/t21-,22-,23-,25+,27?/m0/s1.
What are the key properties of tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 53232628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).