tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate

C14H25NO4 — CID 102077690

IUPACtert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC[C@@H](OCOC)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-12(18-10-17-5)11-8-7-9-15(11)13(16)19-14(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3/t11-,12+/m0/s1
InChIKeyPDRGGQZCKWNNDB-NWDGAFQWSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 102077690) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID102077690
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC[C@@H](OCOC)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-12(18-10-17-5)11-8-7-9-15(11)13(16)19-14(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3/t11-,12+/m0/s1
InChIKeyPDRGGQZCKWNNDB-NWDGAFQWSA-N
XLogP2.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate (CID 102077690) is tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate is CC[C@@H](OCOC)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is PDRGGQZCKWNNDB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-12(18-10-17-5)11-8-7-9-15(11)13(16)19-14(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-(methoxymethoxy)propyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 102077690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).