tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate

C10H17NO2 — CID 134934655

IUPACtert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESC[C@H]1C=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyKHXYTJUJCUWHDW-QMMMGPOBSA-N
MW183.25 g/mol
LogP2.39
Rot. Bonds

About tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 134934655) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID134934655
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESC[C@H]1C=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyKHXYTJUJCUWHDW-QMMMGPOBSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate (CID 134934655) is tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate is C[C@H]1C=CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is KHXYTJUJCUWHDW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-6,8H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134934655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).