tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate

C14H25NO4 — CID 146427934

IUPACtert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC=O)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-8-7-12(11-15)18-10-6-4-5-9-16/h9,12H,4-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyJIHXRERVVPIYOB-GFCCVEGCSA-N
MW271.36 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate (PubChem CID 146427934) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
PubChem CID146427934
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC=O)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-8-7-12(11-15)18-10-6-4-5-9-16/h9,12H,4-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyJIHXRERVVPIYOB-GFCCVEGCSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(5-oxopentoxy)pyrrolidine-1-carboxylic acid
CID 146417314
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate (CID 146427934) is tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCCCCC=O)C1.
What is the InChIKey of tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate?
The InChIKey is JIHXRERVVPIYOB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-8-7-12(11-15)18-10-6-4-5-9-16/h9,12H,4-8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146427934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).