4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide

C13H20BrN3O2 — CID 43639929

IUPAC4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H20BrN3O2/c1-3-4-17-8-9(14)5-10(17)13(19)16(2)11-6-15-7-12(11)18/h5,8,11-12,15,18H,3-4,6-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyBKAFZJKOHGHZOR-VXGBXAGGSA-N
MW330.23 g/mol
LogP1.07
Rot. Bonds4

About 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide

4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide (PubChem CID 43639929) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide
PubChem CID43639929
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H20BrN3O2/c1-3-4-17-8-9(14)5-10(17)13(19)16(2)11-6-15-7-12(11)18/h5,8,11-12,15,18H,3-4,6-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyBKAFZJKOHGHZOR-VXGBXAGGSA-N
XLogP1.07
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide (CID 43639929) is 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)N(C)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide?
The InChIKey is BKAFZJKOHGHZOR-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-3-4-17-8-9(14)5-10(17)13(19)16(2)11-6-15-7-12(11)18/h5,8,11-12,15,18H,3-4,6-7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide?
4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide has a molecular weight of 330.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 43639929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).