tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate

C18H33NO3 — CID 162403053

IUPACtert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCCCCCCCC=O
InChIInChI=1S/C18H33NO3/c1-18(2,3)22-17(21)19-14-11-13-16(19)12-9-7-5-4-6-8-10-15-20/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyQXYPIGXVUKHOCQ-MRXNPFEDSA-N
MW311.47 g/mol
LogP4.71
Rot. Bonds9

About tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate (PubChem CID 162403053) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
PubChem CID162403053
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCCCCCCCC=O
InChIInChI=1S/C18H33NO3/c1-18(2,3)22-17(21)19-14-11-13-16(19)12-9-7-5-4-6-8-10-15-20/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyQXYPIGXVUKHOCQ-MRXNPFEDSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-[2-[formyl(methyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 123504782
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate (CID 162403053) is tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CCCCCCCCC=O.
What is the InChIKey of tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate?
The InChIKey is QXYPIGXVUKHOCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H33NO3/c1-18(2,3)22-17(21)19-14-11-13-16(19)12-9-7-5-4-6-8-10-15-20/h15-16H,4-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162403053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).