tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate

C13H23NO2 — CID 100958735

IUPACtert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)C[C@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-10(2)9-11-7-6-8-14(11)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t11-/m1/s1
InChIKeyIDEODEIVQFPFBL-LLVKDONJSA-N
MW225.33 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 100958735) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID100958735
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)C[C@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-10(2)9-11-7-6-8-14(11)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t11-/m1/s1
InChIKeyIDEODEIVQFPFBL-LLVKDONJSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
CID 86604952
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 2-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carboxylate
CID 163245918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate (CID 100958735) is tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)C[C@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IDEODEIVQFPFBL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)9-11-7-6-8-14(11)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 100958735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).