(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H29NO4 — CID 135016217

IUPAC(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-12-10-11-13(14(18)19)17(12)15(20)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyNMJLCDDTPLYQAS-STQMWFEESA-N
MW299.41 g/mol
LogP3.81
Rot. Bonds6

About (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 135016217) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID135016217
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-12-10-11-13(14(18)19)17(12)15(20)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyNMJLCDDTPLYQAS-STQMWFEESA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11326571
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 101111979
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 135016217) is (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NMJLCDDTPLYQAS-STQMWFEESA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-6-7-8-9-12-10-11-13(14(18)19)17(12)15(20)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135016217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).