tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate

C18H35NO3 — CID 107092858

IUPACtert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-16(20)15-12-13-19(14-15)17(21)22-18(2,3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyHDFFEPJELSWADR-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate (PubChem CID 107092858) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
PubChem CID107092858
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Nametert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-16(20)15-12-13-19(14-15)17(21)22-18(2,3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyHDFFEPJELSWADR-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.35
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 3-(1-aminononyl)pyrrolidine-1-carboxylate
CID 107092283
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695
tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 113232684
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 129286225
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate (CID 107092858) is tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate is CCCCCCCCC(O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate?
The InChIKey is HDFFEPJELSWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-16(20)15-12-13-19(14-15)17(21)22-18(2,3)4/h15-16,20H,5-14H2,1-4H3.
What are the key properties of tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate has a molecular weight of 313.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).