tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole

C21H30Cl2N4O2 — CID 159328596

IUPACtert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.ClC1=CN=C([C@@H]2CCCN2)C1
InChIInChI=1S/C13H19ClN2O2.C8H11ClN2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;9-6-4-8(11-5-6)7-2-1-3-10-7/h8,11H,4-7H2,1-3H3;5,7,10H,1-4H2/t11-;7-/m00/s1
InChIKeyLERNPRHKYGEBRB-VNZOWGDASA-N
MW441.40 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole

tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole (PubChem CID 159328596) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
PubChem CID159328596
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC Nametert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.ClC1=CN=C([C@@H]2CCCN2)C1
InChIInChI=1S/C13H19ClN2O2.C8H11ClN2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;9-6-4-8(11-5-6)7-2-1-3-10-7/h8,11H,4-7H2,1-3H3;5,7,10H,1-4H2/t11-;7-/m00/s1
InChIKeyLERNPRHKYGEBRB-VNZOWGDASA-N
XLogP4.97
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?
The IUPAC name of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole (CID 159328596) is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole.
What is the SMILES notation for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?
The canonical SMILES for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.ClC1=CN=C([C@@H]2CCCN2)C1.
What is the InChIKey of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?
The InChIKey is LERNPRHKYGEBRB-VNZOWGDASA-N. The full InChI is InChI=1S/C13H19ClN2O2.C8H11ClN2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;9-6-4-8(11-5-6)7-2-1-3-10-7/h8,11H,4-7H2,1-3H3;5,7,10H,1-4H2/t11-;7-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?
tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole has a molecular weight of 441.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole is sourced from PubChem (CID 159328596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).