1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C31H57NO7 — CID 169203793

IUPAC1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H57NO7/c1-6-8-10-15-19-26(20-16-11-9-7-2)38-28(34)21-17-13-12-14-18-22-37-29(35)27-23-25(33)24-32(27)30(36)39-31(3,4)5/h25-27,33H,6-24H2,1-5H3/t25?,27-/m0/s1
InChIKeyVSPFGELDZDTWIQ-GPNIZQGCSA-N
MW555.80 g/mol
LogP7.09
Rot. Bonds20

About 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 169203793) has the molecular formula C31H57NO7 and a molecular weight of 555.80 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID169203793
Molecular FormulaC31H57NO7
Molecular Weight555.80 g/mol
Exact Mass555.41
IUPAC Name1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H57NO7/c1-6-8-10-15-19-26(20-16-11-9-7-2)38-28(34)21-17-13-12-14-18-22-37-29(35)27-23-25(33)24-32(27)30(36)39-31(3,4)5/h25-27,33H,6-24H2,1-5H3/t25?,27-/m0/s1
InChIKeyVSPFGELDZDTWIQ-GPNIZQGCSA-N
XLogP7.09
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
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10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
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1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
CID 118168805
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
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hexadecyl octanoate;icosan-9-yl hexadecanoate
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2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432833
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
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(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
CID 175933580
8-O-tert-butyl 1-O-decan-4-yl octanedioate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 169203793) is 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is VSPFGELDZDTWIQ-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H57NO7/c1-6-8-10-15-19-26(20-16-11-9-7-2)38-28(34)21-17-13-12-14-18-22-37-29(35)27-23-25(33)24-32(27)30(36)39-31(3,4)5/h25-27,33H,6-24H2,1-5H3/t25?,27-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 555.80 g/mol, XLogP of 7.09, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169203793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).