tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate

C18H30N2O5 — CID 58649458

IUPACtert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)C(CC(C)C)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-12(2)11-14(16(22)24-7)19(6)15(21)13-9-8-10-20(13)17(23)25-18(3,4)5/h8-9,12-14H,10-11H2,1-7H3/t13-,14?/m0/s1
InChIKeyFJIJQWUIEXCMLE-LSLKUGRBSA-N
MW354.45 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58649458) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID58649458
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)C(CC(C)C)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-12(2)11-14(16(22)24-7)19(6)15(21)13-9-8-10-20(13)17(23)25-18(3,4)5/h8-9,12-14H,10-11H2,1-7H3/t13-,14?/m0/s1
InChIKeyFJIJQWUIEXCMLE-LSLKUGRBSA-N
XLogP2.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate (CID 58649458) is tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate is COC(=O)C(CC(C)C)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FJIJQWUIEXCMLE-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-12(2)11-14(16(22)24-7)19(6)15(21)13-9-8-10-20(13)17(23)25-18(3,4)5/h8-9,12-14H,10-11H2,1-7H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58649458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).