tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate

C14H23NO4 — CID 11369225

IUPACtert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10(15)11-9-17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyJOAZOEHUCFMRJD-WDEREUQCSA-N
MW269.34 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11369225) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID11369225
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10(15)11-9-17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyJOAZOEHUCFMRJD-WDEREUQCSA-N
XLogP2.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
CID 86604952
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 175882997
tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
CID 87499126
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
tert-butyl 4-[(2S)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135036905
tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134510
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate (CID 11369225) is tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is JOAZOEHUCFMRJD-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10(15)11-9-17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11369225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).