tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate

C10H17NO3 — CID 10998011

IUPACtert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC1=N[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)7-5-6-8(11-7)13-4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyKWBXMTMSEPDGNV-ZETCQYMHSA-N
MW199.25 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 10998011) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID10998011
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC1=N[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)7-5-6-8(11-7)13-4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyKWBXMTMSEPDGNV-ZETCQYMHSA-N
XLogP1.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 10998011) is tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate is COC1=N[C@H](C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is KWBXMTMSEPDGNV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)7-5-6-8(11-7)13-4/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 10998011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).