tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate

C15H27NO3 — CID 172607958

IUPACtert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)CCC1CC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-14(2,3)8-7-11-9-12(17)10-16(11)13(18)19-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyNXKNEYQTIPTIHN-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate

tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate (PubChem CID 172607958) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate
PubChem CID172607958
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)CCC1CC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-14(2,3)8-7-11-9-12(17)10-16(11)13(18)19-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyNXKNEYQTIPTIHN-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl 2-[[dimethylamino(methoxy)methoxy]methyl]-4-oxopyrrolidine-1-carboxylate
CID 130347293
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl 2-ethyl-5-hydroxypiperidine-1-carboxylate;tert-butyl 2-ethyl-5-oxopiperidine-1-carboxylate
CID 163717064
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 131416610
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate (CID 172607958) is tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate is CC(C)(C)CCC1CC(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate?
The InChIKey is NXKNEYQTIPTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-14(2,3)8-7-11-9-12(17)10-16(11)13(18)19-15(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 172607958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).