tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate

C16H23ClN2O3 — CID 164634756

IUPACtert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-10-7-19(9-12(10)15(21)22-16(2,3)4)14(20)13-6-11(17)8-18(13)5/h6,8,10,12H,7,9H2,1-5H3/t10-,12-/m0/s1
InChIKeyMMPBKORZOHQXSU-JQWIXIFHSA-N
MW326.82 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate

tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 164634756) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID164634756
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-10-7-19(9-12(10)15(21)22-16(2,3)4)14(20)13-6-11(17)8-18(13)5/h6,8,10,12H,7,9H2,1-5H3/t10-,12-/m0/s1
InChIKeyMMPBKORZOHQXSU-JQWIXIFHSA-N
XLogP2.73
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate (CID 164634756) is tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate is C[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is MMPBKORZOHQXSU-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-10-7-19(9-12(10)15(21)22-16(2,3)4)14(20)13-6-11(17)8-18(13)5/h6,8,10,12H,7,9H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 164634756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).