tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate

C16H27NO2 — CID 175083998

IUPACtert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate
SMILESC#CCCCC1CN(C)C(C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO2/c1-7-8-9-10-13-11-16(5,17(6)12-13)14(18)19-15(2,3)4/h1,13H,8-12H2,2-6H3
InChIKeyLZPSAPYAAIMEGE-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate

tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate (PubChem CID 175083998) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate
PubChem CID175083998
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate
SMILESC#CCCCC1CN(C)C(C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO2/c1-7-8-9-10-13-11-16(5,17(6)12-13)14(18)19-15(2,3)4/h1,13H,8-12H2,2-6H3
InChIKeyLZPSAPYAAIMEGE-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
(2S,4S)-1,2-dimethyl-4-propylpyrrolidine-2-carboxylic acid
CID 91487142
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 131231295
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl 3-(2-oxohex-5-ynyl)azetidine-1-carboxylate
CID 165467906
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate (CID 175083998) is tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate is C#CCCCC1CN(C)C(C)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate?
The InChIKey is LZPSAPYAAIMEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-7-8-9-10-13-11-16(5,17(6)12-13)14(18)19-15(2,3)4/h1,13H,8-12H2,2-6H3.
What are the key properties of tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate?
tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-dimethyl-4-pent-4-ynylpyrrolidine-2-carboxylate is sourced from PubChem (CID 175083998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).