tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate

C12H20N2O4 — CID 101231595

IUPACtert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCON(C)C(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5/h6,8-9H,7H2,1-5H3/t9-/m0/s1
InChIKeyCSIKGTIGOSWQEU-VIFPVBQESA-N
MW256.30 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 101231595) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID101231595
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCON(C)C(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5/h6,8-9H,7H2,1-5H3/t9-/m0/s1
InChIKeyCSIKGTIGOSWQEU-VIFPVBQESA-N
XLogP1.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate (CID 101231595) is tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate is CON(C)C(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is CSIKGTIGOSWQEU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5/h6,8-9H,7H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 101231595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).