tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate

C18H35NO2 — CID 115537600

IUPACtert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-5-6-7-8-9-10-11-14-19-15-12-13-16(19)17(20)21-18(2,3)4/h16H,5-15H2,1-4H3/t16-/m1/s1
InChIKeyFBVHPAJRMBPBFF-MRXNPFEDSA-N
MW297.48 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate

tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate (PubChem CID 115537600) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
PubChem CID115537600
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Nametert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-5-6-7-8-9-10-11-14-19-15-12-13-16(19)17(20)21-18(2,3)4/h16H,5-15H2,1-4H3/t16-/m1/s1
InChIKeyFBVHPAJRMBPBFF-MRXNPFEDSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
CID 103773649
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate (CID 115537600) is tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate is CCCCCCCCCN1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate?
The InChIKey is FBVHPAJRMBPBFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H35NO2/c1-5-6-7-8-9-10-11-14-19-15-12-13-16(19)17(20)21-18(2,3)4/h16H,5-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate?
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 115537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).