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

C16H23ClN2O3 — CID 164636124

IUPACtert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@](C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23ClN2O3/c1-15(2,3)22-14(21)16(4)6-7-19(10-16)13(20)12-8-11(17)9-18(12)5/h8-9H,6-7,10H2,1-5H3/t16-/m0/s1
InChIKeyUHIFGSHGOQHHJF-INIZCTEOSA-N
MW326.82 g/mol
LogP2.87
Rot. Bonds2

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

tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 164636124) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate
PubChem CID164636124
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@](C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23ClN2O3/c1-15(2,3)22-14(21)16(4)6-7-19(10-16)13(20)12-8-11(17)9-18(12)5/h8-9H,6-7,10H2,1-5H3/t16-/m0/s1
InChIKeyUHIFGSHGOQHHJF-INIZCTEOSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate (CID 164636124) is tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate is Cn1cc(Cl)cc1C(=O)N1CC[C@](C)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is UHIFGSHGOQHHJF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-15(2,3)22-14(21)16(4)6-7-19(10-16)13(20)12-8-11(17)9-18(12)5/h8-9H,6-7,10H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate?
tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 164636124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).